Structure of PDB 5mpn Chain A Binding Site BS01

Receptor Information
>5mpn Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDI
VKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFC
SKLAEVFEQEIDPVMQSL
Ligand information
Ligand IDYE5
InChIInChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
InChIKeyXRDCFDYQIVETFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C
FormulaC17 H16 N4 O2
Name1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
ChEMBLCHEMBL4206032
DrugBank
ZINC
PDB chain5mpn 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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PDB5mpn Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		P1110 V1115 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P32 V37 N90 R95 V96
Annotation score1
Binding affinityMOAD: Kd=0.085uM
PDBbind-CN: -logKd/Ki=7.07,Kd=0.085uM
BindingDB: Kd=85nM,IC50=59nM
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:5mpn, PDBe:5mpn, PDBj:5mpn
PDBsum5mpn
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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