Structure of PDB 5aok Chain A Binding Site BS02

Receptor Information
>5aok Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR
Ligand information
Ligand IDGOH
InChIInChI=1S/C11H10N6O/c1-2-6-17(5-1)11-8(9-13-15-16-14-9)12-10(18-11)7-3-4-7/h1-2,5-7H,3-4H2,(H,13,14,15,16)
InChIKeyWNHQAZRUEGMEKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccn(c1)c2c(nc(o2)C3CC3)c4[nH]nnn4
CACTVS 3.385C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4
FormulaC11 H10 N6 O
Name5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole
ChEMBL
DrugBank
ZINCZINC000263621180
PDB chain5aok Chain A Residue 1292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aok Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 P151 C220 E221 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 T55 P56 C125 E126 P128 T135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.70,Kd>2000uM
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:5aok, PDBe:5aok, PDBj:5aok
PDBsum5aok
PubMed26636255
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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