Structure of PDB 6frf Chain B Binding Site BS01

Receptor Information
>6frf Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQSLG
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 B 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)		L1109 P1110 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L26 P27 L37 N85 R90 V91
Annotation score1
Binding affinityMOAD: ic50=0.04uM
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

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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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