Structure of PDB 3p1f Chain A Binding Site BS01

Receptor Information
>3p1f 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 ID3PF
InChIInChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)
InChIKeyGINUUQLRYXHAPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN1Cc2ccccc2NC1=O
ACDLabs 12.01O=C2Nc1c(cccc1)CN2C
FormulaC9 H10 N2 O
Name3-methyl-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL1230189
DrugBank
ZINCZINC000004975882
PDB chain3p1f Chain A Residue 1198 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p1f Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand
Resolution1.63 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		P32 V37 L42 N90 V96
Annotation score1
Binding affinityBindingDB: Kd=310000nM,IC50=29400nM
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:3p1f, PDBe:3p1f, PDBj:3p1f
PDBsum3p1f
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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