Structure of PDB 4nr5 Chain A Binding Site BS01

Receptor Information
>4nr5 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQS
Ligand information
Ligand ID2LL
InChIInChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
InChIKeyZVYCZICBBIUVHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
ACDLabs 12.01O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5
FormulaC26 H30 N4 O2
Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
ChEMBLCHEMBL3753333
DrugBank
ZINCZINC000095921381
PDB chain4nr5 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nr5 Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
Resolution1.66 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		P28 V33 L38 N86 V92
Annotation score1
Binding affinityBindingDB: IC50=240nM
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:4nr5, PDBe:4nr5, PDBj:4nr5
PDBsum4nr5
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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