Crystal structure of mouse CARM1 in complex with inhibitor SA0375

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 36% strand (DSSP).

Ligands and binding sites

• 6D3 · (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name) · ligand · 4 copies · chains A, B, C, D
• DXE · 1,2-dimethoxyethane · ligand · 2 copies · chains A
• M2M · 1-methoxy-2-(2-methoxyethoxy)ethane · ligand · chains B
• EDO · 1,2-ethanediol · additive · 16 copies · chains A, B, C, D
• PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, D, B
• PG4 · Tetraethylene glycol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 1955 Ų buried · 29 hydrogen bonds · protein-protein
• C–D · 1916 Ų buried · 30 hydrogen bonds · protein-protein
• B–D · 806 Ų buried · 11 hydrogen bonds · protein-protein
• B–C · 199 Ų buried · 2 hydrogen bonds · protein-protein
• A–D · 190 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 5IS9 · Crystal structure of mouse CARM1 in complex with inhibitor SA0375 · the same entry in another collection · chain D against D, TM-score 1.00
• Q9WVG6 · AlphaFold monomer V2.0 prediction for histone-arginine methyltransferase CARM1 (Q9WVG6) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9WVG6
• Elsewhere: RCSB PDB 5IS9 · PDBe 5IS9 · UniProt Q9WVG6