Structure of PDB 4a9k Chain A Binding Site BS01

Receptor Information
>4a9k 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 IDTYL
InChIInChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKeyRZVAJINKPMORJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)O
CACTVS 3.341CC(=O)Nc1ccc(O)cc1
ACDLabs 10.04O=C(Nc1ccc(O)cc1)C
FormulaC8 H9 N O2
NameN-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
ChEMBLCHEMBL112
DrugBankDB00316
ZINCZINC000013550868
PDB chain4a9k Chain A Residue 2200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a9k Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		V1115 N1168 V1174
Binding residue
(residue number reindexed from 1)		V33 N86 V92
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:4a9k, PDBe:4a9k, PDBj:4a9k
PDBsum4a9k
PubMed22136404
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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