Structure of PDB 6frf Chain A Binding Site BS01

Receptor Information
>6frf 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]
MRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIV
KNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCS
KLAEVFEQEIDPVMQSLG
Ligand information
Ligand IDE3T
InChIInChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)
InChIKeyWQLADCZJBORKGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(noc4C)C)C(=O)C
CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
FormulaC26 H24 N2 O5
Name~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
ChEMBLCHEMBL4207490
DrugBank
ZINC
PDB chain6frf 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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PDB6frf Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P1110 Q1113 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P31 Q34 V36 L41 N89 R94 V95
Annotation score1
Binding affinityMOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,IC50=0.040uM
BindingDB: IC50=40nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6frf, PDBe:6frf, PDBj:6frf
PDBsum6frf
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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