Structure of PDB 6fqu Chain A Binding Site BS01

Receptor Information
>6fqu Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG
Ligand information
Ligand IDE3B
InChIInChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
InChIKeySEPRJZNGZUHEJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C
FormulaC21 H23 F2 N O2
Name1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
ChEMBLCHEMBL4214796
DrugBank
ZINC
PDB chain6fqu Chain A 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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PDB6fqu Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		P29 V34 L39 N87 R92 V93 F96
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
BindingDB: IC50=2200nM
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:6fqu, PDBe:6fqu, PDBj:6fqu
PDBsum6fqu
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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