MCP server to search, inspect, and cross-reference RCSB Protein Data Bank structures
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io.github.rcsb/rcsb-mcp is an MCP server that MCP server to search, inspect, and cross-reference RCSB Protein Data Bank structures. Its tool list has not been published yet over stdio and sse, requires no API key, and scores 82/100 on MCPpedia's security, maintenance and efficiency rubric.
Config is the same across clients - only the file and path differ.
{
"mcpServers": {
"rcsb-mcp": {
"args": [
"rcsb-mcp"
],
"command": "uvx"
}
}
}Are you the author?
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MCP server to search, inspect, and cross-reference RCSB Protein Data Bank structures
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An MCP server for interrogating Protein Data Bank structures — discover, inspect, and cross-reference — from LLM clients (Claude Desktop, MCP Inspector, Cursor, etc.). It spans three RCSB APIs:
Searching is two steps: build a query with an rcsb_query_* tool, then execute it with
rcsb_search_request. The builders are pure — they return a query document (readable JSON
plus a digest) and touch no network, so nothing is searched until you call
rcsb_search_request. rcsb_query_composer joins two or more documents with AND/OR,
which is also how a single search mixes services (e.g. sequence similarity AND an organism
filter).
Build
| Tool | What it does |
|---|---|
rcsb_query_fulltext | Free-text keyword query (e.g. "CRISPR Cas9"). |
rcsb_query_attribute | Structured query on one or more indexed attributes (resolution, organism, release date, ...) joined by a single logical_operator. Each condition supports exists, negation, case_sensitive; chemical_attributes=True selects the chemical-component catalog. |
rcsb_query_sequence | MMseqs2 sequence-similarity query (BLAST-like), with identity / e-value cutoffs. |
rcsb_query_chemical | Chemical query by SMILES/InChI descriptor (whole-molecule or substructure) or molecular formula. |
rcsb_query_structure | 3D shape-similarity query against a reference PDB assembly or chain. |
rcsb_query_seqmotif | Short sequence-motif query (PROSITE pattern, regex, or simple wildcards). |
rcsb_query_strucmotif | 3D structural-motif query: a geometric arrangement of specific residues (e.g. a catalytic triad). |
rcsb_query_composer | Join 2+ query documents with AND/OR — nested boolean logic, and the only way to combine different services in one search. |
Run
| Tool | What it does |
|---|---|
rcsb_search_request | Execute a query document and return matching identifiers only. Carries every output option: return_type, limit/offset, all_hits, facets, sort_by/sort_direction, group_by/group_by_ranking, include_computed_models. |
Discover
| Tool | What it does |
|---|---|
rcsb_list_pdb_search_attributes | Discover searchable attribute paths, types, and operators. schema="structure" (default, ~636) or schema="chemical" (~58: chem_comp.*, drugbank_info.*, ...). Records also carry enum (closed value sets) and nested_group (attributes stored in nested objects — see below). |
rcsb_find_go_terms | Resolve a free-text molecular function / biological process / cellular component to Gene Ontology ids (via EBI QuickGO), annotated with PDB entry counts — then search by rcsb_polymer_entity_annotation.annotation_lineage.id. |
rcsb_find_interpro_domains | Resolve a free-text protein domain / family / fold to InterPro and Pfam ids (via EBI Search), annotated with PDB entry counts — then search by rcsb_polymer_entity_annotation.annotation_id. |
rcsb_find_enzyme_classes | Resolve a free-text enzyme / reaction to Enzyme Commission (EC) numbers (via EBI Search/IntEnz), annotated with PDB entry counts — then search by rcsb_polymer_entity.rcsb_ec_lineage.id (hierarchical). |
rcsb_find_disease_terms | Resolve a free-text disease / condition to MONDO ids (via EBI OLS), annotated with PDB entry counts — then search by rcsb_uniprot_annotation.annotation_lineage.id (hierarchi |