Structure of PDB 6s7a Chain A Binding Site BS01

Receptor Information
>6s7a Chain A (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 IDKY5
InChIInChI=1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
InChIKeyYWUJVBSQHYBLFQ-HAXDFEGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
FormulaC21 H31 N9 O3
Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain6s7a Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s7a Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 M162 M163 G192 C193 I197 E214 A215 K241 E243 E257 M259 M268 S271
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 M28 M29 G58 C59 I63 E80 A81 K107 E109 E123 M125 M134 S137
Annotation score2
Binding affinityMOAD: Kd=1.14uM
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:6s7a, PDBe:6s7a, PDBj:6s7a
PDBsum6s7a
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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