Structure of PDB 5mmg Chain A Binding Site BS01

Receptor Information
>5mmg Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG
Ligand information
Ligand IDUT0
InChIInChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3
InChIKeyOCKRWFCZZXKGGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2ccc3ccn(c3c2)S(=O)(=O)C)C(=O)C
FormulaC19 H20 N2 O4 S
Name1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone;
UT07C
ChEMBL
DrugBank
ZINC
PDB chain5mmg 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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PDB5mmg Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L27 P28 V33 L38 N86 R91 V92
Annotation score1
Binding affinityMOAD: Kd=0.97uM
PDBbind-CN: -logKd/Ki=6.01,Kd=0.970uM
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:5mmg, PDBe:5mmg, PDBj:5mmg
PDBsum5mmg
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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