Structure of PDB 5o1b Chain A Binding Site BS02

Receptor Information
>5o1b Chain A (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 ID9H2
InChIInChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2
InChIKeyAGXLMIQMLKHIFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCc1cc(I)c(n2cccc2)c(I)c1O
OpenEye OEToolkits 2.0.6c1ccn(c1)c2c(cc(c(c2I)O)CO)I
FormulaC11 H9 I2 N O2
Name6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
ChEMBLCHEMBL4172014
DrugBank
ZINC
PDB chain5o1b Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o1b Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 T55 C125 E126 P127 P128 T135
Annotation score1
Binding affinityMOAD: Kd=20uM
PDBbind-CN: -logKd/Ki=4.70,Kd=20uM
BindingDB: Kd=20000nM
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:5o1b, PDBe:5o1b, PDBj:5o1b
PDBsum5o1b
PubMed29702446
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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