Protein Structure Retrieval
FreeEfficiently retrieve and assess protein structures for research.
Free · Opens the source repo
What Protein Structure Retrieval does
The Protein Structure Retrieval skill provides a streamlined method for accessing protein structures from major databases such as RCSB PDB, PDBe, and AlphaFold. This tool is designed for researchers and developers in the fields of bioinformatics and structural biology, enabling them to fetch detailed protein structure data while ensuring quality assessment and metadata retrieval. The skill emphasizes the importance of distinguishing between high-quality experimental structures and predicted models, which is crucial for applications like drug design and protein modeling.
The workflow is organized into clear phases: clarification, disambiguation, retrieval, and reporting. Users can clarify ambiguous protein names or organisms, disambiguate protein identities using PDB IDs or UniProt accessions, and retrieve relevant structures without narrating the process. The skill automatically assesses the quality of the structures based on established criteria, such as resolution and experimental method, providing users with a comprehensive overview of the protein's characteristics.
In addition to retrieving structures, the skill generates a Structure Profile Report that includes essential information like search summaries, best structures, experimental details, and binding site information. This report is invaluable for researchers who need to compare structural data and make informed decisions based on quality assessments. The skill also incorporates fallback mechanisms to ensure that users receive relevant data even if primary retrieval methods fail.
Overall, this skill is an essential tool for anyone involved in protein structure research, providing a robust framework for data retrieval and quality evaluation that enhances the research workflow.
When to use it
Use this skill when you need to fetch protein structures for research, particularly in drug design or structural biology applications.
When not to use it
This skill may not be suitable for users looking for general protein information without the need for structure quality assessment or detailed metadata.
What you can build with it
Drug Design Research
Utilize the skill to fetch high-quality protein structures necessary for drug design, ensuring accurate binding site information.
Comparative Structural Analysis
Leverage the skill to compare multiple protein structures based on quality metrics, aiding in structural analysis and research.
Protein Structure Validation
Employ the skill to validate protein structures by assessing their quality and retrieving relevant metadata for publication.
How to install Protein Structure Retrieval
View source1. Install with the skills CLI
npx skills add mims-harvard/tooluniverse/tooluniverse-protein-structure-retrieval --agent claude-code2. Or install it manually
Download the skill folder and drop it into ~/.claude/skills/ for all projects, or .claude/skills/ to scope it to one repo. Restart Claude Code so it picks up the new skill.
Anthropic's agentic coding CLI, and the reference implementation of Agent Skills. Drop a skill folder into ~/.claude/skills and Claude Code loads it automatically whenever a task matches the skill's description. Claude Code docs
Inside SKILL.md
Written by mims-harvardProtein Structure Data Retrieval
Retrieve protein structures with disambiguation, quality assessment, and comprehensive metadata.
IMPORTANT: Always use English terms in tool calls. Respond in the user's language.
LOOK UP DON'T GUESS: Never assume PDB IDs, resolution, or availability. Always query RCSB/PDBe and AlphaFold to confirm.
Domain Reasoning
Not all structures are equal. X-ray <2 A is high-quality for drug design. Cryo-EM 3-4 A is good for fold but not side chains. AlphaFold is excellent for well-folded domains but unreliable for disordered regions. Always check pLDDT (AlphaFold) or resolution (experimental) before drawing conclusions.
Workflow
Phase 0: Clarify (if needed) → Phase 1: Disambiguate Protein → Phase 2: Retrieve Structures → Phase 3: Report
Phase 0: Clarification (When Needed)
Ask ONLY if: protein name ambiguous (e.g., "kinase"), organism not specified, unclear if experimental vs AlphaFold needed. Skip for: specific PDB IDs, UniProt accessions, unambiguous protein+organism.
Phase 1: Protein Disambiguation
# By PDB ID: direct retrieval
# By UniProt: get AlphaFold + search experimental structures
af_structure = tu.tools.alphafold_get_prediction(uniprot_id=uniprot_id)
# By protein name: search
result = tu.tools.PDBeSearch_search_structures(protein_name=protein_name)
Identity Checklist
- Protein name/gene identified, organism confirmed
- UniProt accession (if available), isoform/variant specified (if relevant)
Phase 2: Data Retrieval (Internal)
Retrieve silently. Do NOT narrate the process.
pdb_id = "4INS"
# Search, metadata, quality, ligands, similar structures
result = tu.tools.PDBeSearch_search_structures(protein_name=name)
metadata = tu.tools.get_protein_metadata_by_pdb_id(pdb_id=pdb_id)
exp = tu.tools.RCSBData_get_entry(pdb_id=pdb_id)
quality = tu.tools.PDBeValidation_get_quality_scores(pdb_id=pdb_id)
ligands = tu.tools.PDBe_KB_get_ligand_sites(pdb_id=pdb_id)
similar = tu.tools.PDBeSIFTS_get_all_structures(pdb_id=pdb_id, cutoff=2.0)
# PDBe additional data
summary = tu.tools.pdbe_get_entry_summary(pdb_id=pdb_id)
molecules = tu.tools.pdbe_get_entry_molecules(pdb_id=pdb_id)
# AlphaFold (when no experimental structure, or for comparison)
af = tu.tools.alphafold_get_prediction(uniprot_id=uniprot_id)
Fallback Chains
| Primary | Fallback |
|---|---|
| RCSB search | PDBe search |
| get_protein_metadata | pdbe_get_entry_summary |
| Experimental structure | AlphaFold prediction |
| get_protein_ligands | PDBe_KB_get_ligand_sites |
Phase 3: Report Structure Profile
Present as a Structure Profile Report. Hide search process. Include:
- Search Summary: query, organism, experimental + AlphaFold structure counts
- Best Structure: PDB ID, UniProt, organism, method, resolution, date, quality assessment
- Experimental Details: method, resolution, R-factor, R-free, space group
- Composition: chains, residues (coverage%), ligands, waters, metals
- Bound Ligands: ligand ID, name, type, binding site
- Binding Site Details (for drug discovery): location, key residues, druggability
- Alternative Structures: ranked by quality with resolution, method, ligands
- AlphaFold Prediction: UniProt, model version, pLDDT confidence distribution, use cases
- Structure Comparison: resolution, completeness, ligands across structures
- Download Links: PDB/mmCIF/AlphaFold formats, database URLs
Quality Assessment
Experimental Structures
| Tier | Criteria |
|---|---|
| Excellent | X-ray <1.5A, complete, R-free <0.22 |
| High | X-ray <2.0A OR Cryo-EM <3.0A |
| Good | X-ray 2.0-3.0A OR Cryo-EM 3.0-4.0A |
| Moderate | X-ray >3.0A OR NMR ensemble |
| Low | >4.0A, incomplete, or problematic |
Resolution Use Cases
<1.5A: atomic detail, H-bond analysis. 1.5-2.0A: drug design. 2.0-2.5A: structure-based design. 2.5-3.5A: overall architecture. >3.5A: domain arrangement only.
AlphaFold Confidence (pLDDT)
90: very high, experimental-like. 70-90: good backbone. 50-70: uncertain/flexible. <50: likely disordered.
Error Handling
| Error | Response |
|---|---|
| "PDB ID not found" | Verify 4-char format, check if obsoleted |
| "No structures" | Offer AlphaFold, suggest similar proteins |
| "Download failed" | Retry once, provide alternative link |
| "Resolution unavailable" | Likely NMR/model, note in assessment |
Tool Reference
RCSB PDB: PDBeSearch_search_structures (search), get_protein_metadata_by_pdb_id (basic info), RCSBData_get_entry (details), PDBeValidation_get_quality_scores (quality), PDBe_KB_get_ligand_sites (ligands), PDBeSIFTS_get_all_structures (homologs)
PDBe: pdbe_get_entry_summary (overview), pdbe_get_entry_molecules (entities), pdbe_get_entry_experiment (experimental), PDBe_KB_get_ligand_sites (pockets)
AlphaFold: alphafold_get_prediction (get prediction), alphafold_get_summary (search)
Frequently asked questions about Protein Structure Retrieval
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