Structure of PDB 5xxh Chain A Binding Site BS01

Receptor Information
>5xxh Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVK
NPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSK
LAEVFEQEIDPVMQSLG
Ligand information
Ligand IDE0D
InChIInChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyZYTILVPFRSHVDL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13
OpenEye OEToolkits 2.0.6CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCCC(C3)C(=O)O
CACTVS 3.385CC(=O)c1cn(CC(=O)N2CCC[C@@H](C2)C(O)=O)c3ccccc13
OpenEye OEToolkits 2.0.6CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC[C@@H](C3)C(=O)O
FormulaC18 H20 N2 O4
Name(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid
ChEMBLCHEMBL4161161
DrugBank
ZINCZINC000036365331
PDB chain5xxh 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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PDB5xxh Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L29 P30 V35 N88 R93 V94
Annotation score1
Binding affinityMOAD: ic50=6.8uM
BindingDB: IC50=6800nM
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:5xxh, PDBe:5xxh, PDBj:5xxh
PDBsum5xxh
PubMed29448139
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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