GPCR Structural Pharmacology (ToolUniverse Claude Skill)

A ToolUniverse agent skill that walks a GPCR target from receptor identification through its ligand landscape, active/inactive structures, mutational pharmacology, and antibody interfaces.


Type	Claude Skill (one of ToolUniverse’s pre-built agent skills)
Supplier	Zitnik Lab, Harvard Medical School
Availability	GA — part of the ToolUniverse skills collection (`skills/tooluniverse-gpcr-structural-pharmacology/`)
Pricing	Free / OSS (Apache-2.0); GPCRdb, PDBePISA and SAbDab are free academic resources
Capabilities	Read-only — drives ToolUniverse tool calls; no data writes

How to install

This skill calls ToolUniverse tools, so the ToolUniverse MCP server must be installed first (see the ToolUniverse page). Simplest registration:

claude mcp add --transport stdio tooluniverse -- uvx tooluniverse

Then add the skills:

Claude Code — install the whole skill collection (the skill resolves as tooluniverse-gpcr-structural-pharmacology):
```
npx skills add mims-harvard/ToolUniverse
```
Manual / other agents — copy just this skill directory into your skills folder:
```
git clone https://github.com/mims-harvard/ToolUniverse
cp -r ToolUniverse/skills/tooluniverse-gpcr-structural-pharmacology ~/.claude/skills/
```
(replace ~/.claude/skills/ with your agent’s skills directory if you are not using Claude Code/Desktop.)

The skill sets disable-model-invocation: true upstream, so invoke it explicitly (e.g. ask Claude to “use the GPCR structural pharmacology skill”) rather than relying on automatic dispatch.

What it does

Runs a five-phase receptor-pharmacology workflow:

Receptor identification — GPCRdb_list_proteins browses GPCRs by family or protein class; GPCRdb_get_protein pulls the receptor’s annotations once the entry name is fixed.
Ligand landscape — GPCRdb_get_ligands classifies every known ligand by pharmacological type (agonist, antagonist, inverse agonist, biased agonist) with affinities, optionally cross-referenced against ChEMBL or PubChem.
Structural data — GPCRdb_get_structures filtered by conformational state (active / inactive / intermediate), with PDBePISA_get_interfaces and PDBePISA_get_assemblies for interface and biological-assembly analysis.
Mutation and pharmacology — GPCRdb_get_mutations extracts the functional and binding consequences of point mutations and maps them onto the ligand binding site, which is how orthosteric and allosteric pockets get told apart.
Antibody structures — SAbDab_search_structures and SAbDab_get_structure retrieve antibody entries with CDR annotations, with PDBePISA_get_interfaces again used for the antibody–antigen interface.

Primary use cases: GPCR drug discovery, biased-agonism analysis, receptor subtype selectivity, orthosteric vs allosteric pocket characterisation.

Notes

It is a reasoning layer over ToolUniverse; without the MCP server registered, the tool calls fail. Coverage is bounded by GPCRdb — receptors with few solved structures return a thin phase 3, and the skill reports the ligand landscape from curated GPCRdb records rather than a fresh literature sweep.

For the chemistry side of a GPCR programme, pair with Small Molecule Discovery and ADMET Prediction; for the safety side, Gene Liability Evaluation. ToolUniverse ships ~68 such skills; other workflows are catalogued separately.

Sources

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