Structure of PDB 5i8g Chain A Binding Site BS04

Receptor Information
>5i8g 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 ID69E
InChIInChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
InChIKeyBFTKDWYIRJGJCA-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C
ACDLabs 12.01C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O
FormulaC22 H22 N6 O
Name(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBLCHEMBL3814752
DrugBank
ZINCZINC000575440970
PDB chain5i8g 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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PDB5i8g Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Resolution1.41 Å
Binding residue
(original residue number in PDB)		L1109 P1110 Q1113 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		L31 P32 Q35 V37 L42 N90 V96
Annotation score1
Binding affinityMOAD: Kd=0.03uM
PDBbind-CN: -logKd/Ki=7.52,Kd=0.03uM
BindingDB: IC50=30nM,Kd=30nM,EC50=300nM
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:5i8g, PDBe:5i8g, PDBj:5i8g
PDBsum5i8g
PubMed27190605
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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