Structure of PDB 7u9i Chain B Binding Site BS01

Receptor Information
>7u9i Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSF
FAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQ
VDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDE
QLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMA
KSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIM
TVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDI
SIVAQVDQTGSKSSNLLDLKNPFFRY
Ligand information
Ligand ID44T
InChIInChI=1S/C23H32N6O3S/c1-2-15-5-8-26-12-16(15)11-25-7-3-4-10-33-13-18-19(30)20(31)23(32-18)29-9-6-17-21(24)27-14-28-22(17)29/h5-6,8-9,12,14,18-20,23,25,30-31H,2-4,7,10-11,13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
InChIKeyBAIOUYWLRAHGMQ-GLHSZLCASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccncc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O
CACTVS 3.385CCc1ccncc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CCc1ccncc1CNCCCCSCC2C(C(C(O2)n3ccc4c3ncnc4N)O)O
ACDLabs 12.01CCc1ccncc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCc1ccncc1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4c(N)ncnc34
FormulaC23 H32 N6 O3 S
Name7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain7u9i Chain B 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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PDB7u9i Co-crystal structure of human CARM1 in complex with MT556 inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y153 G192 E214 A215 K241 V242 E257 P258 M259 E266 M268 H414 W415
Binding residue
(residue number reindexed from 1)		Y3 G42 E64 A65 K91 V92 E107 P108 M109 E116 M118 H264 W265
Annotation score1
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:7u9i, PDBe:7u9i, PDBj:7u9i
PDBsum7u9i
PubMed
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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