Structure of PDB 5lpk Chain D Binding Site BS02

Receptor Information
>5lpk Chain D (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSP
MDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLS
EVFEQEIDPVMQSLG
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 F 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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PDB5lpk Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R1076 Q1077
Binding residue
(residue number reindexed from 1)		R30 Q31
Annotation score1
Binding affinityMOAD: Kd=3.06uM
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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