Structure of PDB 8a92 Chain B Binding Site BS02

Receptor Information
>8a92 Chain B (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKK
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 B Residue 403 [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)		L145 V147 C220 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 C125 P128 T135
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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