Crystal structure of mouse CARM1 in complex with inhibitor SA0705

Structure

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

Ligands and binding sites

• DXE · 1,2-dimethoxyethane · ligand · 4 copies · chains A, B, C
• 6D4 · 5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine · ligand · 3 copies · chains A, B, D
• M2M · 1-methoxy-2-(2-methoxyethoxy)ethane · ligand · 2 copies · chains A, C
• SAO · 5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine · ligand · chains C
• EDO · 1,2-ethanediol · additive · 7 copies · chains A, B, C, D
• PG4 · Tetraethylene glycol · additive · 3 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A, D

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

Pockets

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

Interfaces

5 interfaces between chains.

• A–B · 1929 Ų buried · 27 hydrogen bonds · protein-protein
• C–D · 1917 Ų buried · 28 hydrogen bonds · protein-protein
• B–D · 775 Ų buried · 9 hydrogen bonds · protein-protein
• B–C · 208 Ų buried · 3 hydrogen bonds · protein-protein
• A–D · 198 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5ISF · Crystal structure of mouse CARM1 in complex with inhibitor SA0705 · 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 5ISF · PDBe 5ISF · UniProt Q9WVG6