Crystal structure of mouse CARM1 in complex with inhibitor SA0765

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 36% strand (DSSP).

Ligands and binding sites

• DXE · 1,2-dimethoxyethane · ligand · 6 copies · chains A, C, B, D
• 765 · 5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine · ligand · 4 copies · chains A, B, C, D
• M2M · 1-methoxy-2-(2-methoxyethoxy)ethane · ligand · chains A
• EDO · 1,2-ethanediol · additive · 8 copies · chains A, B, C, D
• PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, D, B
• PG4 · Tetraethylene glycol · additive · chains B

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

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 1930 Ų buried · 25 hydrogen bonds · protein-protein
• C–D · 1879 Ų buried · 26 hydrogen bonds · protein-protein
• B–D · 811 Ų buried · 12 hydrogen bonds · protein-protein
• B–C · 182 Ų buried · 1 hydrogen bond · protein-protein
• A–D · 177 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5ISH · Crystal structure of mouse CARM1 in complex with inhibitor SA0765 · 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 5ISH · PDBe 5ISH · UniProt Q9WVG6