Structure of PDB 5i83 Chain A Binding Site BS01

Receptor Information
>5i83 Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSL
Ligand information
Ligand ID68Y
InChIInChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyORPRVEZBBPKRRY-CHWSQXEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2ccc(cc2N1)OC(C)c3ccccc3
CACTVS 3.385C[CH]1CC(=O)Nc2ccc(O[CH](C)c3ccccc3)cc2N1
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2ccc(cc2N1)O[C@H](C)c3ccccc3
CACTVS 3.385C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
ACDLabs 12.01c2c1c(NC(CC(N1)C)=O)ccc2OC(C)c3ccccc3
FormulaC18 H20 N2 O2
Name(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBLCHEMBL3814772
DrugBank
ZINCZINC000584904799
PDB chain5i83 Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i83 Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Resolution1.35 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 Y1125 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P28 V33 L38 Y43 N86 R91 V92
Annotation score1
Binding affinityMOAD: ic50=4.1uM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
BindingDB: IC50=652nM
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:5i83, PDBe:5i83, PDBj:5i83
PDBsum5i83
PubMed27190605
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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