Structure of PDB 7okp Chain D Binding Site BS02

Receptor Information

>7okp Chain D (length=344) Species: 10090 (Mus musculus)

RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDF
KDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTD
RIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSG
NMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDE
YFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGL
VHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDT
LSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT

Ligand information

• Ligand ID: QVR
• InChI: InChI=1S/C12H15N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2-6,8-9,12,18-19H,1H3,(H2,13,14,15)/b3-2+/t6-,8-,9-,12-/m1/s1
• InChIKey: UYHMWDPUDJRZGB-JVINVVEESA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  OpenEye OEToolkits 2.0.6: CC=CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.385: CC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.385: C/C=C/[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
• Formula: C12 H15 N5 O3
• Name: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
• PDB chain: 7okp Chain H Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7okp Structural Studies Provide New Insights into the Role of Lysine Acetylation on Substrate Recognition by CARM1 and Inform the Design of Potent Peptidomimetic Inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y150 F151 Y154 G193 E215 E258 M269
• Binding residue (residue number reindexed from 1): Y16 F17 Y20 G59 E81 E124 M135
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.1.1.319: type I protein arginine methyltransferase.

Gene Ontology

Molecular Function

• GO:0016274 protein-arginine N-methyltransferase activity

Biological Process

• GO:0018216 peptidyl-arginine methylation

External links

• PDB: RCSB:7okp, PDBe:7okp, PDBj:7okp
• PDBsum: 7okp
• PubMed: 34569136
• UniProt: Q9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)