Structure of PDB 5a7b Chain A Binding Site BS02

Receptor Information
>5a7b Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDKMN
InChIInChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3
InChIKeyWYIKILSZEONLKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3
FormulaC27 H32 N2 O2
Name2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol
ChEMBL
DrugBank
ZINCZINC000263621205
PDB chain5a7b Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a7b Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L145 V147 D148 T150 P151 C220 E221 P222 P223
Binding residue
(residue number reindexed from 1)		L50 V52 D53 T55 P56 C125 E126 P127 P128
Annotation score1
Binding affinityMOAD: Kd=271uM
PDBbind-CN: -logKd/Ki=3.57,Kd=271uM
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:5a7b, PDBe:5a7b, PDBj:5a7b
PDBsum5a7b
PubMed26378745
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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