Crystal structure of CARM1 with EPZ022302 and sah

Structure

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

Ligands and binding sites

• SAH · S-adenosyl-L-homocysteine · ligand · 4 copies · chains A, B, C, D
• BW4 · methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate · ligand · 4 copies · chains A, B, C, D
• SO4 · Sulfate ion · ion · chains C
• GOL · Glycerol · additive · 5 copies · chains A, B, C, D

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

Pockets

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

Interfaces

5 interfaces between chains.

• A–B · 1906 Ų buried · 23 hydrogen bonds · protein-protein
• C–D · 1878 Ų buried · 25 hydrogen bonds · protein-protein
• A–C · 726 Ų buried · 4 hydrogen bonds · protein-protein
• A–D · 189 Ų buried · 2 hydrogen bonds · protein-protein
• B–C · 184 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6ARJ · Crystal structure of CARM1 with EPZ022302 and SAH · the same entry in another collection · chain D against D, TM-score 1.00
• Q86X55 · AlphaFold monomer V2.0 prediction for histone-arginine methyltransferase CARM1 (Q86X55) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 Q86X55
• Elsewhere: RCSB PDB 6ARJ · PDBe 6ARJ · UniProt Q86X55