Structure of PDB 5cgp Chain A Binding Site BS01

Receptor Information
>5cgp Chain A (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 ID53W
InChIInChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3
InChIKeyRQFUKBAHMUVXDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
FormulaC27 H32 N4 O3
Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
ChEMBLCHEMBL4084580
DrugBank
ZINCZINC000584905156
PDB chain5cgp Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cgp Transcriptional Profiling of a Selective CREB Binding Protein Bromodomain Inhibitor Highlights Therapeutic Opportunities.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		P1110 Q1113 V1115 L1120 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		P28 Q31 V33 L38 N86 R91 V92 F95
Annotation score1
Binding affinityMOAD: Kd=0.12uM
BindingDB: IC50=1.2e+2nM,Kd=1.2e+2nM
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:5cgp, PDBe:5cgp, PDBj:5cgp
PDBsum5cgp
PubMed26670081
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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