Structure of PDB 2y1w Chain D Binding Site BS02
Receptor Information
>2y1w Chain D (length=343) Species:
9606
(Homo sapiens) [
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SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFK
DKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDR
IVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGN
MFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEY
FRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLV
HGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTL
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
Ligand information
Ligand ID
849
InChI
InChI=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
InChIKey
SPSRJAZORUFUOI-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.6.1
CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F
CACTVS 3.352
CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
Formula
C23 H28 F N3 O
Name
2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
ChEMBL
CHEMBL1614812
DrugBank
ZINC
ZINC000064746439
PDB chain
2y1w Chain D Residue 1005 [
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Receptor-Ligand Complex Structure
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PDB
2y1w
Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Resolution
2.1 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 score
1
Binding affinity
BindingDB: 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:2y1w
,
PDBe:2y1w
,
PDBj:2y1w
PDBsum
2y1w
PubMed
21410432
UniProt
Q86X55
|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)
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