Structure of PDB 5ep7 Chain A Binding Site BS01

Receptor Information
>5ep7 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 ID5QR
InChIInChI=1S/C14H12N2O4/c1-16-8-10(5-6-12(16)17)13(18)15-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,15,18)(H,19,20)
InChIKeyBLNCOMMFECMGRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.4CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O
FormulaC14 H12 N2 O4
Name3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
ChEMBLCHEMBL4218324
DrugBank
ZINC
PDB chain5ep7 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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PDB5ep7 Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.198 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168
Binding residue
(residue number reindexed from 1)		P32 V37 L42 N90
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Kd=4uM
BindingDB: Kd=4000nM
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:5ep7, PDBe:5ep7, PDBj:5ep7
PDBsum5ep7
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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