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skills/pdb-database/SKILL.md
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skills/pdb-database/SKILL.md
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---
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name: pdb-database
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description: "Access RCSB PDB for 3D protein/nucleic acid structures. Search by text/sequence/structure, download coordinates (PDB/mmCIF), retrieve metadata, for structural biology and drug discovery."
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---
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# PDB Database
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## Overview
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RCSB PDB is the worldwide repository for 3D structural data of biological macromolecules. Search for structures, retrieve coordinates and metadata, perform sequence and structure similarity searches across 200,000+ experimentally determined structures and computed models.
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## When to Use This Skill
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This skill should be used when:
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- Searching for protein or nucleic acid 3D structures by text, sequence, or structural similarity
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- Downloading coordinate files in PDB, mmCIF, or BinaryCIF formats
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- Retrieving structural metadata, experimental methods, or quality metrics
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- Performing batch operations across multiple structures
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- Integrating PDB data into computational workflows for drug discovery, protein engineering, or structural biology research
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## Core Capabilities
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### 1. Searching for Structures
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Find PDB entries using various search criteria:
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**Text Search:** Search by protein name, keywords, or descriptions
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```python
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from rcsbapi.search import TextQuery
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query = TextQuery("hemoglobin")
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results = list(query())
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print(f"Found {len(results)} structures")
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```
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**Attribute Search:** Query specific properties (organism, resolution, method, etc.)
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```python
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from rcsbapi.search import AttributeQuery
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from rcsbapi.search.attrs import rcsb_entity_source_organism
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# Find human protein structures
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query = AttributeQuery(
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attribute=rcsb_entity_source_organism.scientific_name,
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operator="exact_match",
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value="Homo sapiens"
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)
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results = list(query())
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```
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**Sequence Similarity:** Find structures similar to a given sequence
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```python
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from rcsbapi.search import SequenceQuery
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query = SequenceQuery(
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value="MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM",
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evalue_cutoff=0.1,
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identity_cutoff=0.9
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)
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results = list(query())
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```
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**Structure Similarity:** Find structures with similar 3D geometry
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```python
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from rcsbapi.search import StructSimilarityQuery
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query = StructSimilarityQuery(
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structure_search_type="entry",
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entry_id="4HHB" # Hemoglobin
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)
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results = list(query())
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```
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**Combining Queries:** Use logical operators to build complex searches
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```python
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from rcsbapi.search import TextQuery, AttributeQuery
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from rcsbapi.search.attrs import rcsb_entry_info
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# High-resolution human proteins
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query1 = AttributeQuery(
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attribute=rcsb_entity_source_organism.scientific_name,
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operator="exact_match",
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value="Homo sapiens"
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)
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query2 = AttributeQuery(
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attribute=rcsb_entry_info.resolution_combined,
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operator="less",
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value=2.0
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)
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combined_query = query1 & query2 # AND operation
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results = list(combined_query())
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```
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### 2. Retrieving Structure Data
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Access detailed information about specific PDB entries:
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**Basic Entry Information:**
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```python
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from rcsbapi.data import Schema, fetch
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# Get entry-level data
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entry_data = fetch("4HHB", schema=Schema.ENTRY)
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print(entry_data["struct"]["title"])
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print(entry_data["exptl"][0]["method"])
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```
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**Polymer Entity Information:**
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```python
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# Get protein/nucleic acid information
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entity_data = fetch("4HHB_1", schema=Schema.POLYMER_ENTITY)
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print(entity_data["entity_poly"]["pdbx_seq_one_letter_code"])
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```
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**Using GraphQL for Flexible Queries:**
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```python
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from rcsbapi.data import fetch
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# Custom GraphQL query
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query = """
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{
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entry(entry_id: "4HHB") {
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struct {
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title
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}
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exptl {
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method
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}
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rcsb_entry_info {
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resolution_combined
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deposited_atom_count
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}
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}
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}
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"""
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data = fetch(query_type="graphql", query=query)
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```
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### 3. Downloading Structure Files
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Retrieve coordinate files in various formats:
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**Download Methods:**
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- **PDB format** (legacy text format): `https://files.rcsb.org/download/{PDB_ID}.pdb`
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- **mmCIF format** (modern standard): `https://files.rcsb.org/download/{PDB_ID}.cif`
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- **BinaryCIF** (compressed binary): Use ModelServer API for efficient access
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- **Biological assembly**: `https://files.rcsb.org/download/{PDB_ID}.pdb1` (for assembly 1)
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**Example Download:**
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```python
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import requests
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pdb_id = "4HHB"
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# Download PDB format
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pdb_url = f"https://files.rcsb.org/download/{pdb_id}.pdb"
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response = requests.get(pdb_url)
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with open(f"{pdb_id}.pdb", "w") as f:
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f.write(response.text)
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# Download mmCIF format
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cif_url = f"https://files.rcsb.org/download/{pdb_id}.cif"
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response = requests.get(cif_url)
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with open(f"{pdb_id}.cif", "w") as f:
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f.write(response.text)
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```
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### 4. Working with Structure Data
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Common operations with retrieved structures:
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**Parse and Analyze Coordinates:**
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Use BioPython or other structural biology libraries to work with downloaded files:
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```python
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from Bio.PDB import PDBParser
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parser = PDBParser()
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structure = parser.get_structure("protein", "4HHB.pdb")
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# Iterate through atoms
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for model in structure:
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for chain in model:
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for residue in chain:
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for atom in residue:
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print(atom.get_coord())
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```
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**Extract Metadata:**
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```python
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from rcsbapi.data import fetch, Schema
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# Get experimental details
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data = fetch("4HHB", schema=Schema.ENTRY)
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resolution = data.get("rcsb_entry_info", {}).get("resolution_combined")
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method = data.get("exptl", [{}])[0].get("method")
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deposition_date = data.get("rcsb_accession_info", {}).get("deposit_date")
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print(f"Resolution: {resolution} Å")
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print(f"Method: {method}")
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print(f"Deposited: {deposition_date}")
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```
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### 5. Batch Operations
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Process multiple structures efficiently:
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```python
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from rcsbapi.data import fetch, Schema
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pdb_ids = ["4HHB", "1MBN", "1GZX"] # Hemoglobin, myoglobin, etc.
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results = {}
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for pdb_id in pdb_ids:
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try:
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data = fetch(pdb_id, schema=Schema.ENTRY)
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results[pdb_id] = {
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"title": data["struct"]["title"],
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"resolution": data.get("rcsb_entry_info", {}).get("resolution_combined"),
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"organism": data.get("rcsb_entity_source_organism", [{}])[0].get("scientific_name")
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}
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except Exception as e:
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print(f"Error fetching {pdb_id}: {e}")
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# Display results
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for pdb_id, info in results.items():
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print(f"\n{pdb_id}: {info['title']}")
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print(f" Resolution: {info['resolution']} Å")
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print(f" Organism: {info['organism']}")
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```
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## Python Package Installation
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Install the official RCSB PDB Python API client:
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```bash
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# Current recommended package
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uv pip install rcsb-api
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# For legacy code (deprecated, use rcsb-api instead)
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uv pip install rcsbsearchapi
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```
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The `rcsb-api` package provides unified access to both Search and Data APIs through the `rcsbapi.search` and `rcsbapi.data` modules.
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## Common Use Cases
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### Drug Discovery
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- Search for structures of drug targets
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- Analyze ligand binding sites
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- Compare protein-ligand complexes
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- Identify similar binding pockets
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### Protein Engineering
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- Find homologous structures for modeling
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- Analyze sequence-structure relationships
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- Compare mutant structures
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- Study protein stability and dynamics
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### Structural Biology Research
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- Download structures for computational analysis
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- Build structure-based alignments
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- Analyze structural features (secondary structure, domains)
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- Compare experimental methods and quality metrics
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### Education and Visualization
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- Retrieve structures for teaching
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- Generate molecular visualizations
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- Explore structure-function relationships
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- Study evolutionary conservation
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## Key Concepts
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**PDB ID:** Unique 4-character identifier (e.g., "4HHB") for each structure entry. AlphaFold and ModelArchive entries start with "AF_" or "MA_" prefixes.
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**mmCIF/PDBx:** Modern file format that uses key-value structure, replacing legacy PDB format for large structures.
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**Biological Assembly:** The functional form of a macromolecule, which may contain multiple copies of chains from the asymmetric unit.
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**Resolution:** Measure of detail in crystallographic structures (lower values = higher detail). Typical range: 1.5-3.5 Å for high-quality structures.
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**Entity:** A unique molecular component in a structure (protein chain, DNA, ligand, etc.).
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## Resources
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This skill includes reference documentation in the `references/` directory:
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### references/api_reference.md
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Comprehensive API documentation covering:
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- Detailed API endpoint specifications
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- Advanced query patterns and examples
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- Data schema reference
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- Rate limiting and best practices
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- Troubleshooting common issues
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Use this reference when you need in-depth information about API capabilities, complex query construction, or detailed data schema information.
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## Additional Resources
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- **RCSB PDB Website:** https://www.rcsb.org
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- **PDB-101 Educational Portal:** https://pdb101.rcsb.org
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- **API Documentation:** https://www.rcsb.org/docs/programmatic-access/web-apis-overview
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- **Python Package Docs:** https://rcsbapi.readthedocs.io/
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- **Data API Documentation:** https://data.rcsb.org/
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- **GitHub Repository:** https://github.com/rcsb/py-rcsb-api
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617
skills/pdb-database/references/api_reference.md
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# RCSB PDB API Reference
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This document provides detailed information about the RCSB Protein Data Bank APIs, including advanced usage patterns, data schemas, and best practices.
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## API Overview
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RCSB PDB provides multiple programmatic interfaces:
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1. **Data API** - Retrieve PDB data when you have an identifier
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2. **Search API** - Find identifiers matching specific search criteria
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3. **ModelServer API** - Access macromolecular model subsets
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4. **VolumeServer API** - Retrieve volumetric data subsets
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5. **Sequence Coordinates API** - Obtain alignments between structural and sequence databases
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6. **Alignment API** - Perform structure alignment computations
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## Data API
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### Core Data Objects
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The Data API organizes information hierarchically:
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- **core_entry**: PDB entries or Computed Structure Models (CSM IDs start with AF_ or MA_)
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- **core_polymer_entity**: Protein, DNA, and RNA entities
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- **core_nonpolymer_entity**: Ligands, cofactors, ions
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- **core_branched_entity**: Oligosaccharides
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- **core_assembly**: Biological assemblies
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- **core_polymer_entity_instance**: Individual chains
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- **core_chem_comp**: Chemical components
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### REST API Endpoints
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Base URL: `https://data.rcsb.org/rest/v1/`
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**Entry Data:**
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```
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GET https://data.rcsb.org/rest/v1/core/entry/{entry_id}
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```
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**Polymer Entity:**
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```
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GET https://data.rcsb.org/rest/v1/core/polymer_entity/{entry_id}_{entity_id}
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```
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**Assembly:**
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```
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GET https://data.rcsb.org/rest/v1/core/assembly/{entry_id}/{assembly_id}
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```
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**Examples:**
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```bash
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# Get entry data for hemoglobin
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curl https://data.rcsb.org/rest/v1/core/entry/4HHB
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# Get first polymer entity
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curl https://data.rcsb.org/rest/v1/core/polymer_entity/4HHB_1
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# Get biological assembly 1
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curl https://data.rcsb.org/rest/v1/core/assembly/4HHB/1
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```
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### GraphQL API
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Endpoint: `https://data.rcsb.org/graphql`
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The GraphQL API enables flexible data retrieval, allowing you to grab any piece of data from any level of the hierarchy in a single query.
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**Example Query:**
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```graphql
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{
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entry(entry_id: "4HHB") {
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struct {
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title
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}
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exptl {
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method
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}
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rcsb_entry_info {
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resolution_combined
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deposited_atom_count
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polymer_entity_count
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}
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rcsb_accession_info {
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deposit_date
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initial_release_date
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}
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}
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}
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```
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**Python Example:**
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```python
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import requests
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query = """
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{
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polymer_entity(entity_id: "4HHB_1") {
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rcsb_polymer_entity {
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pdbx_description
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formula_weight
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}
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entity_poly {
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pdbx_seq_one_letter_code
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pdbx_strand_id
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}
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rcsb_entity_source_organism {
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ncbi_taxonomy_id
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scientific_name
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}
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}
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}
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"""
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response = requests.post(
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"https://data.rcsb.org/graphql",
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json={"query": query}
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)
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data = response.json()
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```
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### Common Data Fields
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**Entry Level:**
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- `struct.title` - Structure title/description
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- `exptl[].method` - Experimental method (X-RAY DIFFRACTION, NMR, ELECTRON MICROSCOPY, etc.)
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- `rcsb_entry_info.resolution_combined` - Resolution in Ångströms
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- `rcsb_entry_info.deposited_atom_count` - Total number of atoms
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- `rcsb_accession_info.deposit_date` - Deposition date
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- `rcsb_accession_info.initial_release_date` - Release date
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**Polymer Entity Level:**
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- `entity_poly.pdbx_seq_one_letter_code` - Primary sequence
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- `rcsb_polymer_entity.formula_weight` - Molecular weight
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- `rcsb_entity_source_organism.scientific_name` - Source organism
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- `rcsb_entity_source_organism.ncbi_taxonomy_id` - NCBI taxonomy ID
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**Assembly Level:**
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- `rcsb_assembly_info.polymer_entity_count` - Number of polymer entities
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- `rcsb_assembly_info.assembly_id` - Assembly identifier
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## Search API
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### Query Types
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The Search API supports seven primary query types:
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1. **TextQuery** - Full-text search
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2. **AttributeQuery** - Property-based search
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3. **SequenceQuery** - Sequence similarity search
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4. **SequenceMotifQuery** - Motif pattern search
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5. **StructSimilarityQuery** - 3D structure similarity
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6. **StructMotifQuery** - Structural motif search
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7. **ChemSimilarityQuery** - Chemical similarity search
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### AttributeQuery Operators
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Available operators for AttributeQuery:
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- `exact_match` - Exact string match
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- `contains_words` - Contains all words
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- `contains_phrase` - Contains exact phrase
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- `equals` - Numerical equality
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- `greater` - Greater than (numerical)
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- `greater_or_equal` - Greater than or equal
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- `less` - Less than (numerical)
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- `less_or_equal` - Less than or equal
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- `range` - Numerical range (closed interval)
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- `exists` - Field has a value
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- `in` - Value in list
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### Common Searchable Attributes
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**Resolution and Quality:**
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```python
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from rcsbapi.search import AttributeQuery
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from rcsbapi.search.attrs import rcsb_entry_info
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# High-resolution structures
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query = AttributeQuery(
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attribute=rcsb_entry_info.resolution_combined,
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operator="less",
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value=2.0
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)
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```
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**Experimental Method:**
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```python
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from rcsbapi.search.attrs import exptl
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query = AttributeQuery(
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attribute=exptl.method,
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operator="exact_match",
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value="X-RAY DIFFRACTION"
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)
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||||
```
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**Organism:**
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||||
```python
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from rcsbapi.search.attrs import rcsb_entity_source_organism
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query = AttributeQuery(
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||||
attribute=rcsb_entity_source_organism.scientific_name,
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operator="exact_match",
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||||
value="Homo sapiens"
|
||||
)
|
||||
```
|
||||
|
||||
**Molecular Weight:**
|
||||
```python
|
||||
from rcsbapi.search.attrs import rcsb_polymer_entity
|
||||
|
||||
query = AttributeQuery(
|
||||
attribute=rcsb_polymer_entity.formula_weight,
|
||||
operator="range",
|
||||
value=(10000, 50000) # 10-50 kDa
|
||||
)
|
||||
```
|
||||
|
||||
**Release Date:**
|
||||
```python
|
||||
from rcsbapi.search.attrs import rcsb_accession_info
|
||||
|
||||
# Structures released in 2024
|
||||
query = AttributeQuery(
|
||||
attribute=rcsb_accession_info.initial_release_date,
|
||||
operator="range",
|
||||
value=("2024-01-01", "2024-12-31")
|
||||
)
|
||||
```
|
||||
|
||||
### Sequence Similarity Search
|
||||
|
||||
Search for structures with similar sequences using MMseqs2:
|
||||
|
||||
```python
|
||||
from rcsbapi.search import SequenceQuery
|
||||
|
||||
# Basic sequence search
|
||||
query = SequenceQuery(
|
||||
value="MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM",
|
||||
evalue_cutoff=0.1,
|
||||
identity_cutoff=0.9
|
||||
)
|
||||
|
||||
# With sequence type specified
|
||||
query = SequenceQuery(
|
||||
value="ACGTACGTACGT",
|
||||
evalue_cutoff=1e-5,
|
||||
identity_cutoff=0.8,
|
||||
sequence_type="dna" # or "rna" or "protein"
|
||||
)
|
||||
```
|
||||
|
||||
### Structure Similarity Search
|
||||
|
||||
Find structures with similar 3D geometry using BioZernike:
|
||||
|
||||
```python
|
||||
from rcsbapi.search import StructSimilarityQuery
|
||||
|
||||
# Search by entry
|
||||
query = StructSimilarityQuery(
|
||||
structure_search_type="entry",
|
||||
entry_id="4HHB"
|
||||
)
|
||||
|
||||
# Search by chain
|
||||
query = StructSimilarityQuery(
|
||||
structure_search_type="chain",
|
||||
entry_id="4HHB",
|
||||
chain_id="A"
|
||||
)
|
||||
|
||||
# Search by assembly
|
||||
query = StructSimilarityQuery(
|
||||
structure_search_type="assembly",
|
||||
entry_id="4HHB",
|
||||
assembly_id="1"
|
||||
)
|
||||
```
|
||||
|
||||
### Combining Queries
|
||||
|
||||
Use Python bitwise operators to combine queries:
|
||||
|
||||
```python
|
||||
from rcsbapi.search import TextQuery, AttributeQuery
|
||||
from rcsbapi.search.attrs import rcsb_entry_info, rcsb_entity_source_organism
|
||||
|
||||
# AND operation (&)
|
||||
query1 = TextQuery("kinase")
|
||||
query2 = AttributeQuery(
|
||||
attribute=rcsb_entity_source_organism.scientific_name,
|
||||
operator="exact_match",
|
||||
value="Homo sapiens"
|
||||
)
|
||||
combined = query1 & query2
|
||||
|
||||
# OR operation (|)
|
||||
organism1 = AttributeQuery(
|
||||
attribute=rcsb_entity_source_organism.scientific_name,
|
||||
operator="exact_match",
|
||||
value="Homo sapiens"
|
||||
)
|
||||
organism2 = AttributeQuery(
|
||||
attribute=rcsb_entity_source_organism.scientific_name,
|
||||
operator="exact_match",
|
||||
value="Mus musculus"
|
||||
)
|
||||
combined = organism1 | organism2
|
||||
|
||||
# NOT operation (~)
|
||||
all_structures = TextQuery("protein")
|
||||
low_res = AttributeQuery(
|
||||
attribute=rcsb_entry_info.resolution_combined,
|
||||
operator="greater",
|
||||
value=3.0
|
||||
)
|
||||
high_res_only = all_structures & (~low_res)
|
||||
|
||||
# Complex combinations
|
||||
high_res_human_kinases = (
|
||||
TextQuery("kinase") &
|
||||
AttributeQuery(
|
||||
attribute=rcsb_entity_source_organism.scientific_name,
|
||||
operator="exact_match",
|
||||
value="Homo sapiens"
|
||||
) &
|
||||
AttributeQuery(
|
||||
attribute=rcsb_entry_info.resolution_combined,
|
||||
operator="less",
|
||||
value=2.5
|
||||
)
|
||||
)
|
||||
```
|
||||
|
||||
### Return Types
|
||||
|
||||
Control what information is returned:
|
||||
|
||||
```python
|
||||
from rcsbapi.search import TextQuery, ReturnType
|
||||
|
||||
query = TextQuery("hemoglobin")
|
||||
|
||||
# Return PDB IDs (default)
|
||||
results = list(query()) # ['4HHB', '1A3N', ...]
|
||||
|
||||
# Return entry IDs with scores
|
||||
results = list(query(return_type=ReturnType.ENTRY, return_scores=True))
|
||||
# [{'identifier': '4HHB', 'score': 0.95}, ...]
|
||||
|
||||
# Return polymer entities
|
||||
results = list(query(return_type=ReturnType.POLYMER_ENTITY))
|
||||
# ['4HHB_1', '4HHB_2', ...]
|
||||
```
|
||||
|
||||
## File Download URLs
|
||||
|
||||
### Structure Files
|
||||
|
||||
**PDB Format (legacy):**
|
||||
```
|
||||
https://files.rcsb.org/download/{PDB_ID}.pdb
|
||||
```
|
||||
|
||||
**mmCIF Format (modern standard):**
|
||||
```
|
||||
https://files.rcsb.org/download/{PDB_ID}.cif
|
||||
```
|
||||
|
||||
**Structure Factors:**
|
||||
```
|
||||
https://files.rcsb.org/download/{PDB_ID}-sf.cif
|
||||
```
|
||||
|
||||
**Biological Assembly:**
|
||||
```
|
||||
https://files.rcsb.org/download/{PDB_ID}.pdb1 # Assembly 1
|
||||
https://files.rcsb.org/download/{PDB_ID}.pdb2 # Assembly 2
|
||||
```
|
||||
|
||||
**FASTA Sequence:**
|
||||
```
|
||||
https://www.rcsb.org/fasta/entry/{PDB_ID}
|
||||
```
|
||||
|
||||
### Python Download Helper
|
||||
|
||||
```python
|
||||
import requests
|
||||
|
||||
def download_pdb_file(pdb_id, format="pdb", output_dir="."):
|
||||
"""
|
||||
Download PDB structure file.
|
||||
|
||||
Args:
|
||||
pdb_id: 4-character PDB ID
|
||||
format: 'pdb' or 'cif'
|
||||
output_dir: Directory to save file
|
||||
"""
|
||||
base_url = "https://files.rcsb.org/download"
|
||||
url = f"{base_url}/{pdb_id}.{format}"
|
||||
|
||||
response = requests.get(url)
|
||||
if response.status_code == 200:
|
||||
output_path = f"{output_dir}/{pdb_id}.{format}"
|
||||
with open(output_path, "w") as f:
|
||||
f.write(response.text)
|
||||
print(f"Downloaded {pdb_id}.{format}")
|
||||
return output_path
|
||||
else:
|
||||
print(f"Error downloading {pdb_id}: {response.status_code}")
|
||||
return None
|
||||
|
||||
# Usage
|
||||
download_pdb_file("4HHB", format="pdb")
|
||||
download_pdb_file("4HHB", format="cif")
|
||||
```
|
||||
|
||||
## Rate Limiting and Best Practices
|
||||
|
||||
### Rate Limits
|
||||
|
||||
- The API implements rate limiting to ensure fair usage
|
||||
- If you exceed the limit, you'll receive a 429 HTTP error code
|
||||
- Recommended starting point: a few requests per second
|
||||
- Use exponential backoff to find acceptable request rates
|
||||
|
||||
### Exponential Backoff Implementation
|
||||
|
||||
```python
|
||||
import time
|
||||
import requests
|
||||
|
||||
def fetch_with_retry(url, max_retries=5, initial_delay=1):
|
||||
"""
|
||||
Fetch URL with exponential backoff on rate limit errors.
|
||||
|
||||
Args:
|
||||
url: URL to fetch
|
||||
max_retries: Maximum number of retry attempts
|
||||
initial_delay: Initial delay in seconds
|
||||
"""
|
||||
delay = initial_delay
|
||||
|
||||
for attempt in range(max_retries):
|
||||
response = requests.get(url)
|
||||
|
||||
if response.status_code == 200:
|
||||
return response
|
||||
elif response.status_code == 429:
|
||||
print(f"Rate limited. Waiting {delay}s before retry...")
|
||||
time.sleep(delay)
|
||||
delay *= 2 # Exponential backoff
|
||||
else:
|
||||
response.raise_for_status()
|
||||
|
||||
raise Exception(f"Failed after {max_retries} retries")
|
||||
```
|
||||
|
||||
### Batch Processing Best Practices
|
||||
|
||||
1. **Use Search API first** to get list of IDs, then fetch data
|
||||
2. **Cache results** to avoid redundant queries
|
||||
3. **Process in chunks** rather than all at once
|
||||
4. **Add delays** between requests to respect rate limits
|
||||
5. **Use GraphQL** for complex queries to minimize requests
|
||||
|
||||
```python
|
||||
import time
|
||||
from rcsbapi.search import TextQuery
|
||||
from rcsbapi.data import fetch, Schema
|
||||
|
||||
def batch_fetch_structures(query, delay=0.5):
|
||||
"""
|
||||
Fetch structures matching a query with rate limiting.
|
||||
|
||||
Args:
|
||||
query: Search query object
|
||||
delay: Delay between requests in seconds
|
||||
"""
|
||||
# Get list of IDs
|
||||
pdb_ids = list(query())
|
||||
print(f"Found {len(pdb_ids)} structures")
|
||||
|
||||
# Fetch data for each
|
||||
results = {}
|
||||
for i, pdb_id in enumerate(pdb_ids):
|
||||
try:
|
||||
data = fetch(pdb_id, schema=Schema.ENTRY)
|
||||
results[pdb_id] = data
|
||||
print(f"Fetched {i+1}/{len(pdb_ids)}: {pdb_id}")
|
||||
time.sleep(delay) # Rate limiting
|
||||
except Exception as e:
|
||||
print(f"Error fetching {pdb_id}: {e}")
|
||||
|
||||
return results
|
||||
```
|
||||
|
||||
## Advanced Use Cases
|
||||
|
||||
### Finding Drug-Target Complexes
|
||||
|
||||
```python
|
||||
from rcsbapi.search import AttributeQuery
|
||||
from rcsbapi.search.attrs import rcsb_polymer_entity, rcsb_nonpolymer_entity_instance_container_identifiers
|
||||
|
||||
# Find structures with specific drug molecule
|
||||
query = AttributeQuery(
|
||||
attribute=rcsb_nonpolymer_entity_instance_container_identifiers.comp_id,
|
||||
operator="exact_match",
|
||||
value="ATP" # or other ligand code
|
||||
)
|
||||
|
||||
results = list(query())
|
||||
print(f"Found {len(results)} structures with ATP")
|
||||
```
|
||||
|
||||
### Filtering by Resolution and R-factor
|
||||
|
||||
```python
|
||||
from rcsbapi.search import AttributeQuery
|
||||
from rcsbapi.search.attrs import rcsb_entry_info, refine
|
||||
|
||||
# High-quality X-ray structures
|
||||
resolution_query = AttributeQuery(
|
||||
attribute=rcsb_entry_info.resolution_combined,
|
||||
operator="less",
|
||||
value=2.0
|
||||
)
|
||||
|
||||
rfactor_query = AttributeQuery(
|
||||
attribute=refine.ls_R_factor_R_free,
|
||||
operator="less",
|
||||
value=0.25
|
||||
)
|
||||
|
||||
high_quality = resolution_query & rfactor_query
|
||||
results = list(high_quality())
|
||||
```
|
||||
|
||||
### Finding Recent Structures
|
||||
|
||||
```python
|
||||
from rcsbapi.search import AttributeQuery
|
||||
from rcsbapi.search.attrs import rcsb_accession_info
|
||||
|
||||
# Structures released in last month
|
||||
import datetime
|
||||
|
||||
one_month_ago = (datetime.date.today() - datetime.timedelta(days=30)).isoformat()
|
||||
today = datetime.date.today().isoformat()
|
||||
|
||||
query = AttributeQuery(
|
||||
attribute=rcsb_accession_info.initial_release_date,
|
||||
operator="range",
|
||||
value=(one_month_ago, today)
|
||||
)
|
||||
|
||||
recent_structures = list(query())
|
||||
```
|
||||
|
||||
## Troubleshooting
|
||||
|
||||
### Common Errors
|
||||
|
||||
**404 Not Found:**
|
||||
- PDB ID doesn't exist or is obsolete
|
||||
- Check if ID is correct (case-sensitive)
|
||||
- Verify entry hasn't been superseded
|
||||
|
||||
**429 Too Many Requests:**
|
||||
- Rate limit exceeded
|
||||
- Implement exponential backoff
|
||||
- Reduce request frequency
|
||||
|
||||
**500 Internal Server Error:**
|
||||
- Temporary server issue
|
||||
- Retry after short delay
|
||||
- Check RCSB PDB status page
|
||||
|
||||
**Empty Results:**
|
||||
- Query too restrictive
|
||||
- Check attribute names and operators
|
||||
- Verify data exists for searched field
|
||||
|
||||
### Debugging Tips
|
||||
|
||||
```python
|
||||
# Enable verbose output for searches
|
||||
from rcsbapi.search import TextQuery
|
||||
|
||||
query = TextQuery("hemoglobin")
|
||||
print(query.to_dict()) # See query structure
|
||||
|
||||
# Check query JSON
|
||||
import json
|
||||
print(json.dumps(query.to_dict(), indent=2))
|
||||
|
||||
# Test with curl
|
||||
import subprocess
|
||||
result = subprocess.run(
|
||||
["curl", "https://data.rcsb.org/rest/v1/core/entry/4HHB"],
|
||||
capture_output=True,
|
||||
text=True
|
||||
)
|
||||
print(result.stdout)
|
||||
```
|
||||
|
||||
## Additional Resources
|
||||
|
||||
- **API Documentation:** https://www.rcsb.org/docs/programmatic-access/web-apis-overview
|
||||
- **Data API Redoc:** https://data.rcsb.org/redoc/index.html
|
||||
- **GraphQL Schema:** https://data.rcsb.org/graphql
|
||||
- **Python Package Docs:** https://rcsbapi.readthedocs.io/
|
||||
- **GitHub Issues:** https://github.com/rcsb/py-rcsb-api/issues
|
||||
- **Community Forum:** https://www.rcsb.org/help
|
||||
Reference in New Issue
Block a user