Structure of PDB 4whu Chain A Binding Site BS01

Receptor Information
>4whu Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDI
VKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFC
SKLAEVFEQEIDPVMQSLG
Ligand information
Ligand ID3OT
InChIInChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKeyZSTNBLSPAMZIQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
ACDLabs 12.01O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
OpenEye OEToolkits 1.9.2COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
FormulaC29 H31 N3 O3
Name2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
ChEMBLCHEMBL4103593
DrugBank
ZINCZINC000263621360
PDB chain4whu Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4whu Direct photocapture of bromodomains using tropolone chemical probes
Resolution2.11 Å
Binding residue
(original residue number in PDB)		P1110 F1111 V1115 L1119 L1120 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		P32 F33 V37 L41 L42 N90 R95 V96 F99
Annotation score1
Binding affinityBindingDB: IC50=210nM
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:4whu, PDBe:4whu, PDBj:4whu
PDBsum4whu
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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