Structure of PDB 6arv Chain A Binding Site BS02

Receptor Information
>6arv Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDF
KDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTD
RIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSG
NMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDE
YFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGL
VHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDT
LSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
Ligand information
Ligand IDBW7
InChIInChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1
InChIKeyCPPUUUMUDLYZRX-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN)c3)N4CCOCC4
CACTVS 3.385CC(C)n1ncc2c(cc(nc12)c3cccc(OC[C@H](O)CN)c3)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H](CN)O)N4CCOCC4
ACDLabs 12.01C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN
FormulaC22 H29 N5 O3
Name(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
ChEMBL
DrugBank
ZINC
PDB chain6arv Chain A Residue 502 [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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PDB6arv Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y149 F152 Y153 M162 E257 M259 Y261 H414 W415 F474
Binding residue
(residue number reindexed from 1)		Y16 F19 Y20 M29 E124 M126 Y128 H281 W282 F341
Annotation score1
Binding affinityMOAD: ic50=46nM
PDBbind-CN: -logKd/Ki=7.34,IC50=46nM
Enzymatic activity
Catalytic site (original residue number in PDB) D165 E257 E266 H414
Catalytic site (residue number reindexed from 1) D32 E124 E133 H281
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:6arv, PDBe:6arv, PDBj:6arv
PDBsum6arv
PubMed29269946
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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