Structure of PDB 5i8b Chain A Binding Site BS04

Receptor Information
>5i8b Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDI
VKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFC
SKLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTLCCYGKQLCTIPRDAAYY
SYQNRYHFCEKCFTLGDDPSQPQTTISKDQFEKKKNDTLDPEPFVDCKEC
GRKMHQICVLHYDIIWPSGFVCDNCL
Ligand information
Ligand ID69F
InChIInChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyXKIQUMIGIBMUJB-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
ACDLabs 12.01C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
FormulaC23 H22 N2 O2
Name(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBLCHEMBL3813846
DrugBank
ZINCZINC000584904928
PDB chain5i8b Chain A Residue 1404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i8b Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Resolution1.5218 Å
Binding residue
(original residue number in PDB)		P1110 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P32 V37 L42 N90 R95 V96
Annotation score1
Binding affinityMOAD: ic50=0.11uM
PDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM
BindingDB: EC50=>10000nM,IC50=110nM
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:5i8b, PDBe:5i8b, PDBj:5i8b
PDBsum5i8b
PubMed27190605
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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