Structure of PDB 5o1a Chain B Binding Site BS02

Receptor Information
>5o1a Chain B (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQ
LWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHL
IRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMG
GMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR
Ligand information
Ligand ID9H5
InChIInChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3
InChIKeyGGYKNHZCHUFDBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I
FormulaC16 H17 I2 N3 O2
Name[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone
ChEMBLCHEMBL4168664
DrugBank
ZINC
PDB chain5o1a Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o1a Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 P151 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L51 V53 T56 P57 C126 E127 P128 P129 T136
Annotation score1
Binding affinityMOAD: Kd=30uM
BindingDB: Kd=30000nM
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:5o1a, PDBe:5o1a, PDBj:5o1a
PDBsum5o1a
PubMed29702446
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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