Structure of PDB 7kpy Chain B Binding Site BS01

Receptor Information
>7kpy Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG
Ligand information
Ligand IDWU1
InChIInChI=1S/C27H31ClN4O2/c1-17-26(18(2)34-31-17)20-13-14-32-25(16-20)30-23(27(32)29-21-7-5-4-6-8-21)11-9-19-10-12-24(33-3)22(28)15-19/h10,12-16,21,29H,4-9,11H2,1-3H3
InChIKeyNZXSWCLCRDCHGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
FormulaC27 H31 Cl N4 O2
Name2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
ChEMBLCHEMBL4853072
DrugBank
ZINC
PDB chain7kpy Chain B Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kpy Development of Dimethylisoxazole-Attached Imidazo[1,2- a ]pyridines as Potent and Selective CBP/P300 Inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 V1115 L1120 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		L27 P28 F29 V33 L38 N86 R91 V92 F95
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:7kpy, PDBe:7kpy, PDBj:7kpy
PDBsum7kpy
PubMed33872011
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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