Structure of PDB 6s7c Chain D Binding Site BS01

Receptor Information
>6s7c Chain D (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 IDKY2
InChIInChI=1S/C17H30N10O3/c18-3-1-5-26(6-2-4-22-17(20)21)7-10-12(28)13(29)16(30-10)27-9-25-11-14(19)23-8-24-15(11)27/h8-10,12-13,16,28-29H,1-7,18H2,(H2,19,23,24)(H4,20,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyALBPVVFHRWZNEG-XNIJJKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CCCNC(=N)N)O)O)N
CACTVS 3.385NCCCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC17 H30 N10 O3
Name1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain6s7c Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6s7c Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 M162 R168 G192 E214 E243 E257 M259 E266 M268 S271
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 M28 R34 G58 E80 E109 E123 M125 E132 M134 S137
Annotation score2
Binding affinityMOAD: Kd=3.32uM
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:6s7c, PDBe:6s7c, PDBj:6s7c
PDBsum6s7c
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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