Structure of PDB 2y1w Chain D Binding Site BS02

Receptor Information
>2y1w Chain D (length=343) 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
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
Ligand information
Ligand ID849
InChIInChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
InChIKeySPSRJAZORUFUOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F
CACTVS 3.352CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
FormulaC23 H28 F N3 O
Name2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
ChEMBLCHEMBL1614812
DrugBank
ZINCZINC000064746439
PDB chain2y1w Chain D Residue 1005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y1w Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)
Q149 Y150 F153 Y154 M163 E258 P259 M260 Y262 E267 H415 W416 Q447
Binding residue
(residue number reindexed from 1)
Q14 Y15 F18 Y19 M28 E123 P124 M125 Y127 E132 H280 W281 Q312
Annotation score1
Binding affinityBindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 E258 E267 H415
Catalytic site (residue number reindexed from 1) D31 E123 E132 H280
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:2y1w, PDBe:2y1w, PDBj:2y1w
PDBsum2y1w
PubMed21410432
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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