Structure of PDB 6s71 Chain B Binding Site BS01

Receptor Information
>6s71 Chain B (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFK
DKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDR
IVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGN
MFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEY
FRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLV
HGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTL
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
Ligand information
Ligand IDKYE
InChIInChI=1S/C20H34N10O5/c21-11(19(33)34)4-7-29(6-3-1-2-5-25-20(23)24)8-12-14(31)15(32)18(35-12)30-10-28-13-16(22)26-9-27-17(13)30/h9-12,14-15,18,31-32H,1-8,21H2,(H,33,34)(H2,22,26,27)(H4,23,24,25)/t11-,12+,14+,15+,18+/m0/s1
InChIKeyGXIQEXLEUJCLEV-URQYDQELSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(=N)N)CCC(C(=O)O)N)O)O)N
CACTVS 3.385N[C@@H](CCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385N[CH](CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
FormulaC20 H34 N10 O5
Name(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
ChEMBLCHEMBL1199038
DrugBank
ZINCZINC000049070963
PDB chain6s71 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s71 Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution2.062 Å
Binding residue
(original residue number in PDB)		Y149 Y153 Q159 M162 R168 G192 C193 I197 L198 E214 A215 E257 M259 Y261 E266 M268 S271 H414 W415
Binding residue
(residue number reindexed from 1)		Y15 Y19 Q25 M28 R34 G58 C59 I63 L64 E80 A81 E123 M125 Y127 E132 M134 S137 H280 W281
Annotation score3
Binding affinityMOAD: Kd=38.1uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s71, PDBe:6s71, PDBj:6s71
PDBsum6s71
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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