Structure of PDB 5mpk Chain A Binding Site BS01

Receptor Information
>5mpk Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQS
Ligand information
Ligand ID0BC
InChIInChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyBCRZPXIIINLQPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C
FormulaC21 H18 N6 O3 S
Name~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
ChEMBLCHEMBL4210443
DrugBank
ZINC
PDB chain5mpk 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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PDB5mpk Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L1109 P1110 Q1113 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L26 P27 Q30 V32 L37 N85 R90 V91
Annotation score1
Binding affinityMOAD: Kd=0.003uM
PDBbind-CN: -logKd/Ki=8.52,Kd=0.003uM
BindingDB: IC50=15nM,Kd=3.0nM
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:5mpk, PDBe:5mpk, PDBj:5mpk
PDBsum5mpk
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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