Structure of PDB 5aom Chain B Binding Site BS02

Receptor Information
>5aom Chain B (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQ
LWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHL
IRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMG
GMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENL
Ligand information
Ligand IDFY8
InChIInChI=1S/C12H15ClN2O2/c13-9-1-2-11(16)10(7-9)15-12(17)8-3-5-14-6-4-8/h1-2,7-8,14,16H,3-6H2,(H,15,17)
InChIKeyGIWLSSKLZAAODK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NC(=O)C2CCNCC2)O
CACTVS 3.385Oc1ccc(Cl)cc1NC(=O)C2CCNCC2
FormulaC12 H15 Cl N2 O2
NameN-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000032625197
PDB chain5aom Chain B Residue 1291 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aom Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		P153 C220 P222
Binding residue
(residue number reindexed from 1)		P59 C126 P128
Annotation score1
Binding affinityMOAD: Kd=1270uM
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:5aom, PDBe:5aom, PDBj:5aom
PDBsum5aom
PubMed26636255
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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