Structure of PDB 3p1d Chain A Binding Site BS01

Receptor Information
>3p1d 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 IDMB3
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN1CCCC1=O
ACDLabs 12.01O=C1N(C)CCC1
FormulaC5 H9 N O
Name1-methylpyrrolidin-2-one
ChEMBLCHEMBL12543
DrugBankDB12521
ZINCZINC000003860621
PDB chain3p1d Chain A Residue 1198 [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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PDB3p1d Histone recognition and large-scale structural analysis of the human bromodomain family.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		V1115 N1168
Binding residue
(residue number reindexed from 1)		V33 N86
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.64,IC50=2.3mM
BindingDB: IC50=2300000nM
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:3p1d, PDBe:3p1d, PDBj:3p1d
PDBsum3p1d
PubMed22464331
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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