Structure of PDB 8a92 Chain A Binding Site BS01

Receptor Information
>8a92 Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQH
LIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCM
GGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDLE9
InChIInChI=1S/C4H3BrF3N3/c5-1-2(4(6,7)8)10-11-3(1)9/h(H3,9,10,11)
InChIKeyZHAMWMKUYVFDJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c(c1Br)C(F)(F)F
OpenEye OEToolkits 2.0.7c1(c([nH]nc1N)C(F)(F)F)Br
FormulaC4 H3 Br F3 N3
Name4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine;
4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine
ChEMBLCHEMBL5183297
DrugBank
ZINCZINC000012395922
PDB chain8a92 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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PDB8a92 Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		C220 P222 P223
Binding residue
(residue number reindexed from 1)		C127 P129 P130
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:8a92, PDBe:8a92, PDBj:8a92
PDBsum8a92
PubMed36561072
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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