From mims-harvard-tooluniverse
Retrieves protein structure data from RCSB PDB, PDBe, and AlphaFold with disambiguation, quality assessment, metadata, ligands, and download links. For PDB IDs, UniProt accessions, or protein queries.
npx claudepluginhub joshuarweaver/cascade-data-analytics --plugin mims-harvard-tooluniverseThis skill uses the workspace's default tool permissions.
Retrieve protein structures with disambiguation, quality assessment, and comprehensive metadata.
Conducts multi-round deep research on GitHub repos via API and web searches, generating markdown reports with executive summaries, timelines, metrics, and Mermaid diagrams.
Dynamically discovers and combines enabled skills into cohesive, unexpected delightful experiences like interactive HTML or themed artifacts. Activates on 'surprise me', inspiration, or boredom cues.
Generates images from structured JSON prompts via Python script execution. Supports reference images and aspect ratios for characters, scenes, products, visuals.
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.
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.
Phase 0: Clarify (if needed) → Phase 1: Disambiguate Protein → Phase 2: Retrieve Structures → Phase 3: Report
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.
# 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)
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)
| 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 |
Present as a Structure Profile Report. Hide search process. Include:
| 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 |
<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.
90: very high, experimental-like. 70-90: good backbone. 50-70: uncertain/flexible. <50: likely disordered.
| 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 |
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_experiment_info (experimental), PDBe_KB_get_ligand_sites (pockets)
AlphaFold: alphafold_get_prediction (get prediction), alphafold_get_summary (search)