Structure of PDB 6s7b Chain C Binding Site BS01

Receptor Information
>6s7b Chain C (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 IDKYH
InChIInChI=1S/C18H32N10O3/c19-4-3-7-27(6-2-1-5-23-18(21)22)8-11-13(29)14(30)17(31-11)28-10-26-12-15(20)24-9-25-16(12)28/h9-11,13-14,17,29-30H,1-8,19H2,(H2,20,24,25)(H4,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyBKVNLNYAEXQZIR-LSCFUAHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385NCCCN(CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCNC(=N)N)CCCN)O)O)N
CACTVS 3.385NCCCN(CCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
FormulaC18 H32 N10 O3
Name1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain6s7b Chain C 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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PDB6s7b Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution2.659 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 G192 E214 E257 M259 E266 M268 S271 W415
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 G58 E80 E123 M125 E132 M134 S137 W281
Annotation score2
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6s7b, PDBe:6s7b, PDBj:6s7b
PDBsum6s7b
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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