Structure of PDB 5ktu Chain A Binding Site BS01

Receptor Information
>5ktu Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTI
KRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQE
IDPVMQS
Ligand information
Ligand ID6XB
InChIInChI=1S/C14H16N4O/c1-10(19)18-8-7-13-12(9-18)14(17-16-13)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,16,17)
InChIKeyZXIJCVCJLDGJRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(n[nH]2)Nc3ccccc3)C1
CACTVS 3.385CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1
FormulaC14 H16 N4 O
Name1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
ChEMBLCHEMBL3959584
DrugBank
ZINC
PDB chain5ktu Chain A Residue 1201 [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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PDB5ktu Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168
Binding residue
(residue number reindexed from 1)		P22 V27 L32 N80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.21,IC50=0.62uM
BindingDB: IC50=620nM
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:5ktu, PDBe:5ktu, PDBj:5ktu
PDBsum5ktu
PubMed27682507
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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