Structure of PDB 5nu3 Chain A Binding Site BS01

Receptor Information
>5nu3 Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDI
VKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFC
SKLAEVFEQEIDPVMQSLG
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 chain5nu3 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nu3 Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		P1110 F1111 V1115 L1120 Y1125 Y1167 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P32 F33 V37 L42 Y47 Y89 N90 R95 V96
Annotation score1
Binding affinityMOAD: Kd=0.23uM
PDBbind-CN: -logKd/Ki=6.64,Kd=0.23uM
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:5nu3, PDBe:5nu3, PDBj:5nu3
PDBsum5nu3
PubMed28766825
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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