Structure of PDB 5k8x Chain D Binding Site BS01

Receptor Information
>5k8x Chain D (length=342) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDF
KDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTD
RIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSG
NMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDE
YFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGL
VHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDT
LSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFR
Ligand information
Ligand ID6ZH
InChIInChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/p+1/b2-1+/t6-,8-,9-,12-/m1/s1
InChIKeyFHVPFJNCKGYEAI-PVCWFOJLSA-O
SMILES
SoftwareSMILES
CACTVS 3.385NC(=[NH2+])NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385NC(=[NH2+])NC/C=C/[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.5c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=[NH2+])N)O)O)N
OpenEye OEToolkits 2.0.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=[NH2+])N)O)O)N
FormulaC13 H19 N8 O3
Name[[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium
ChEMBL
DrugBank
ZINC
PDB chain5k8x Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k8x Crystal structure of mouse CARM1 in complex with inhibitor U3
Resolution1.991 Å
Binding residue
(original residue number in PDB)		Y150 F151 Y154 G193 E215 A216 K242 V243 E244 E258 M260 E267 M269
Binding residue
(residue number reindexed from 1)		Y16 F17 Y20 G59 E81 A82 K108 V109 E110 E124 M126 E133 M135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 E258 E267 H415
Catalytic site (residue number reindexed from 1) D32 E124 E133 H281
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5k8x, PDBe:5k8x, PDBj:5k8x
PDBsum5k8x
PubMed
UniProtQ9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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