Structure of PDB 5lpk Chain G Binding Site BS01

Receptor Information
>5lpk Chain G (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSP
MDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLS
EVFEQEIDPVMQSL
Ligand information
Ligand IDXDM
InChIInChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)
InChIKeyKHTPXNJKROZWBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
FormulaC17 H19 Cl N2 O2
Name~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
XDM1
ChEMBL
DrugBank
ZINCZINC000048209517
PDB chain5lpk Chain E Residue 1202 [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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PDB5lpk Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L1073 P1074 F1075 V1079 L1084 Y1089 N1132 V1138
Binding residue
(residue number reindexed from 1)		L27 P28 F29 V33 L38 Y43 N86 V92
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5lpk, PDBe:5lpk, PDBj:5lpk
PDBsum5lpk
PubMed28766825
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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