Structure of PDB 5v84 Chain C Binding Site BS01

Receptor Information
>5v84 Chain C (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDDFTAMYKVLDVVKAHKDSWPFLEPVDESYAPNYYQIIKAPMDISSMEK
KLNGGLYCTKEEFVNDMKTMFRNCRKYNGESSEYTKMSDNLERCFHRAMM
KH
Ligand information
Ligand ID96V
InChIInChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1
InChIKeyWFCPQMAYBTUYAR-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)C(C)c4ccccc4)CC=C
ACDLabs 12.01c12C(=CN(C(c1nc(c2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C
CACTVS 3.385C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@H](C)c4ccccc4)CC=C
CACTVS 3.385C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
FormulaC26 H32 N4 O2
NameN,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide;
6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
ChEMBLCHEMBL4077529
DrugBank
ZINC
PDB chain5v84 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v84 GNE-886: A Potent and Selective Inhibitor of the Cat Eye Syndrome Chromosome Region Candidate 2 Bromodomain (CECR2).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M503 H532
Binding residue
(residue number reindexed from 1)		M67 H96
Annotation score1
Binding affinityBindingDB: IC50=190nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0090537 CERF complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5v84, PDBe:5v84, PDBj:5v84
PDBsum5v84
PubMed28740608
UniProtQ9BXF3|CECR2_HUMAN Chromatin remodeling regulator CECR2 (Gene Name=CECR2)

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