3DMSA — PDB + MSA Conservation Viewer

A single-file, browser-based tool for visualising protein structures coloured by multiple sequence alignment (MSA) conservation. No installation, no build step — just open index.html.

Features

• 3D structure viewer powered by 3Dmol.js (WebGL)
• Load PDB from a local file or fetch directly from the RCSB PDB
• Load MSA in FASTA (.fa, .fasta) or Clustal (.aln, .clustal) format — auto-detected
• Automatic sequence matching — the MSA row closest to the PDB chain is identified via semi-global alignment, supporting domain-vs-full-length ORF matching
• Per-residue conservation colouring on the structure using a ConSurf-style cyan (variable) → white → maroon (conserved) ramp
• Two conservation metrics — % pairwise identity (default) or Shannon entropy, switchable on the fly
• Block-wrapped MSA display (Clustal-style) with residue numbering, toggleable sequences, and real-time conservation recalculation
• Bidirectional linked selection — click a 3D residue to highlight its MSA column; click an MSA cell to label the residue on the structure
• Combinable 3D styles — mix Cartoon, Stick, Sphere, Line, and Surface with adjustable surface transparency
• PyMOL export — download a self-contained .pml script with conservation mapped to the B-factor column, ready to open in PyMOL

Quick start

Option 1 — Local HTTP server (recommended)

Serving via HTTP enables the Fetch RCSB button to download structures directly from the PDB. Any static HTTP server works; the simplest is Python's built-in one:

cd /path/to/this/folder
python3 -m http.server 8000

Then open http://localhost:8000 in your browser.

Option 2 — Open the file directly

Double-click index.html or open it with File → Open in your browser. Everything works except Fetch RCSB, which is blocked by the browser's cross-origin policy when loading from a file:// URL. You can still load local .pdb files with the Load PDB file button.

Usage

1. Load a structure — click Load PDB file to open a local .pdb / .cif, or type a 4-character PDB ID and press Fetch RCSB.
2. Load an alignment — click Load MSA and select a FASTA or Clustal alignment file.
3. The closest MSA sequence is auto-matched to the PDB chain (highlighted with a yellow MATCH badge). Conservation is mapped onto the structure immediately.
4. Toggle sequences on/off with the checkboxes — conservation updates in real time. The matched row is locked on.
5. Switch conservation metric with the dropdown (% pairwise identity or Shannon entropy).
6. Mix 3D styles by toggling Cartoon / Stick / Sphere / Line / Surface. Adjust surface transparency with the α slider.
7. Click a 3D residue to highlight its column in the MSA, or click an MSA cell to label the corresponding residue on the structure. Press Esc to clear.
8. Export to PyMOL — click Export PyMOL to download a .pml script. Open it in PyMOL with File → Run Script or from the command line:

   pymol session.pml

   To save as a .pse session file, run the script then save:

   pymol -cq session.pml -d "save session.pse; quit"

Example files

File	Description
H.pdb	e structure (2 chains, 1aa each)
.aln	Clustal alignment
.fa	FASTA alignment of 15

Requirements

• A modern browser with WebGL support (Chrome, Firefox, Edge, Safari)
• No server-side dependencies — the only external resource is the 3Dmol.js library loaded from CDN
• Python 3 (optional, only needed for Option 1)

#Online It can also be run from https://sdweeks.github.io/3DMSA/

License

MIT