Structure of PDB 5aba Chain A Binding Site BS02

Receptor Information
>5aba 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 IDUL7
InChIInChI=1S/C17H24BrClN2O2/c18-16-10-13(19)9-12(17(16)23)11-20-5-1-14(2-6-20)21-7-3-15(22)4-8-21/h9-10,14-15,22-23H,1-8,11H2
InChIKeyUPKDBIXMTVKMCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl
CACTVS 3.385OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O
FormulaC17 H24 Br Cl N2 O2
Name1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]
ChEMBLCHEMBL2335188
DrugBank
ZINCZINC000095591903
PDB chain5aba Chain A Residue 1291 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aba Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L145 V147 D148 T150 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 D53 T55 C125 E126 P127 P128 T135
Annotation score1
Binding affinityMOAD: Kd=1040uM
PDBbind-CN: -logKd/Ki=2.98,Kd=1040uM
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:5aba, PDBe:5aba, PDBj:5aba
PDBsum5aba
PubMed26636255
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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