How do I use Structural Biology MCP Server?

1. Click on "Install Server". 2. Wait a few minutes for the server to deploy. Once ready, it will show a "Started" state. 3. In the chat, type @ followed by the MCP server name and your instructions, e.g., "@Structural Biology MCP Server Search for cryo-EM spike protein structures under 3.0 Å resolution" That's it! The server will respond to your query, and you can continue using it as needed. Here is a step-by-step guide with screenshots.

Structural Biology MCP Agent

An AI agent for structural biology that uses Model Context Protocol (MCP) to search, analyze, modify, and visualize protein structures from the RCSB Protein Data Bank.

Architecture

Why MCP? MCP is a standard protocol for AI-tool communication. Instead of hardcoding tools inside the app, the MCP server exposes tools that any MCP-compatible AI client can discover and use automatically — Claude Code, Cursor, or this custom Streamlit app.

11 Tools

#	Tool	Description
1	`search_structures`	Search PDB by keyword, filter by method/resolution
2	`get_structure_info`	Get detailed metadata for a PDB ID
3	`download_structure`	Download PDB coordinate files
4	`search_by_uniprot`	Find structures linked to a UniProt accession
5	`get_structure_quality`	Resolution, R-factors, Ramachandran validation
6	`replace_metal`	Swap metals in HETATM records (e.g., Co → Zn)
7	`mutate_residue`	Mutate amino acids (e.g., HIS93 → SER)
8	`remove_hetatm`	Remove specific ligands/heteroatoms
9	`remove_chain`	Remove a chain from a multi-chain structure
10	`list_hetatm`	List all ligands/heteroatoms in a structure
11	`get_modified_structure`	Retrieve a modified PDB file

Demo

Ask the chat app:

"Download 1YOG, replace cobalt with zinc, and show me the structure"

Claude automatically chains 3 MCP tool calls:

download_structure("1YOG") → fetches PDB file
replace_metal("1YOG", "CO", "ZN") → swaps Co→Zn in HETATM records
show_structure_3d("1YOG_ZN") → renders interactive 3D viewer

Quick Start

1. Install dependencies

pip install "mcp[cli]" requests streamlit anthropic py3Dmol

2. Run the chat app

cd protein_chat streamlit run protein_chat_mcp.py

Enter your Anthropic API key in the sidebar. Start chatting about protein structures.

3. Or use with Claude Code directly

claude mcp add pdb-server python /path/to/pdb_mcp_server.py

Then ask Claude Code: "Search PDB for cryoEM spike protein structures under 3A resolution"

Project Structure

structural-biology-mcp/ pdb_mcp_server.py # MCP server (11 tools) protein_chat/ protein_chat_mcp.py # Streamlit chat app (MCP client) .streamlit/config.toml # Dark theme config requirements.txt # Python dependencies PDB_MCP_Server_Tutorial.ipynb # Tutorial notebook requirements.txt # Server dependencies