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Structure of PDB 6fr0 Chain B Binding Site BS01

Receptor Information
>6fr0 Chain B (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 IDE3H
InChIInChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
InChIKeyHJDBFGUURXLNGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
OpenEye OEToolkits 2.0.6CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C
FormulaC27 H26 N2 O6
Name~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
ChEMBLCHEMBL4202606
DrugBank
ZINC
PDB chain6fr0 Chain B 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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PDB6fr0 Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L30 P31 V36 L41 N89 R94 V95
Annotation score1
Binding affinityMOAD: ic50=0.146uM
BindingDB: IC50=146nM
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:6fr0, PDBe:6fr0, PDBj:6fr0
PDBsum6fr0
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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