Structure of PDB 5nu5 Chain A Binding Site BS01

Receptor Information
>5nu5 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKS
PMDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKL
SEVFEQEIDPVMQSLG
Ligand information
Ligand ID99E
InChIInChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
InChIKeyKCGVENSOXCWCNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
OpenEye OEToolkits 2.0.6CCc1c(c([nH]c1C(=O)NCc2c(ccc3c2c(ccc3)O)O)C)C(=O)C
FormulaC21 H22 N2 O4
Name~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
ChEMBLCHEMBL4741587
DrugBank
ZINC
PDB chain5nu5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nu5 Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L1073 P1074 V1079 L1084 Y1131 N1132 R1137
Binding residue
(residue number reindexed from 1)		L28 P29 V34 L39 Y86 N87 R92
Annotation score1
Binding affinityMOAD: Kd=0.47uM
PDBbind-CN: -logKd/Ki=6.33,Kd=0.47uM
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:5nu5, PDBe:5nu5, PDBj:5nu5
PDBsum5nu5
PubMed28766825
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

[Back to BioLiP]