Structure of PDB 8dc7 Chain A Binding Site BS02

Receptor Information
>8dc7 Chain A (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMSSSVPSQKTYQGSYGFRLGFLHSGTAKSVTSTYSPALNKLFCQLAKT
CPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERSSDSDGLAP
PQHLIRVEGNLRVEYLDDRNTFRHSVVVPCEPPEVGSDSTTIHYNYMCYS
SCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVSASPGRDRRTEEENL
Ligand information
Ligand IDR4R
InChIInChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
InChIKeyUKTLOAMGFGATOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.7CC(C)C(=O)n1cc(c2c1cccc2c3ccc(cc3)N4CCN(CC4)C)C=O
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
FormulaC24 H27 N3 O2
Name4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
ChEMBL
DrugBank
ZINC
PDB chain8dc7 Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dc7 A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Resolution1.98701 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 C220 E221 P222 P223 D228 S229
Binding residue
(residue number reindexed from 1)		L55 V57 T60 C130 E131 P132 P133 D138 S139
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006915 apoptotic process
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8dc7, PDBe:8dc7, PDBj:8dc7
PDBsum8dc7
PubMed36197521
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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