Structure of PDB 6s79 Chain D Binding Site BS01

Receptor Information
>6s79 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 IDKXW
InChIInChI=1S/C22H31N9O5/c23-13(22(34)35)5-9-30(8-3-7-26-15-4-1-2-6-25-15)10-14-17(32)18(33)21(36-14)31-12-29-16-19(24)27-11-28-20(16)31/h1-2,4,6,11-14,17-18,21,32-33H,3,5,7-10,23H2,(H,25,26)(H,34,35)(H2,24,27,28)/t13-,14+,17+,18+,21+/m0/s1
InChIKeyBVWHRNNLXISVCS-YWYKXHLWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385N[C@@H](CCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
FormulaC22 H31 N9 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-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6s79 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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PDB6s79 Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 Q159 M162 G192 C193 L198 E214 A215 K241 E243 E257 Y261 E266 M268 H414 W415
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 Q25 M28 G58 C59 L64 E80 A81 K107 E109 E123 Y127 E132 M134 H280 W281
Annotation score3
Binding affinityMOAD: Kd=1.11uM
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:6s79, PDBe:6s79, PDBj:6s79
PDBsum6s79
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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