Structure of PDB 5tb6 Chain A Binding Site BS01

Receptor Information
>5tb6 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 ID77X
InChIInChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyDVIQMCGALYMKFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1
CACTVS 3.385CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
FormulaC15 H17 N3 O
Name1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
ChEMBLCHEMBL3959972
DrugBank
ZINCZINC000008743818
PDB chain5tb6 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tb6 Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		P1110 F1111 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		P32 F33 V37 L42 N90 V96
Annotation score1
Binding affinityMOAD: Kd=1.53uM
PDBbind-CN: -logKd/Ki=5.82,Kd=1.53uM
BindingDB: Kd=3650nM
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:5tb6, PDBe:5tb6, PDBj:5tb6
PDBsum5tb6
PubMed27994766
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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