Structure of PDB 8dc8 Chain A Binding Site BS01

Receptor Information
>8dc8 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 IDR50
InChIInChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyLCCGCNQOVLMABP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
CACTVS 3.385CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C
FormulaC22 H25 N3 O
Name 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
ChEMBL
DrugBank
ZINC
PDB chain8dc8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dc8 A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability.
Resolution1.7201 Å
Binding residue
(original residue number in PDB)		L145 W146 V147 T150 C220 E221 P223
Binding residue
(residue number reindexed from 1)		L55 W56 V57 T60 C130 E131 P133
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:8dc8, PDBe:8dc8, PDBj:8dc8
PDBsum8dc8
PubMed36197521
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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