Structure of PDB 4agq Chain A Binding Site BS01

Receptor Information
>4agq 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 IDP96
InChIInChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3
InChIKeyIZUZDXSTWPMHFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3
ACDLabs 12.01Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3
FormulaC25 H32 I N3 O
Name2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol
ChEMBLCHEMBL4170894
DrugBank
ZINCZINC000095631304
PDB chain4agq 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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PDB4agq Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		L145 V147 D148 T150 P151 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 D53 T55 P56 C125 E126 P127 P128 T135
Annotation score1
Binding affinityMOAD: Kd=9.7uM
PDBbind-CN: -logKd/Ki=5.01,Kd=9.7uM
BindingDB: Kd=10000nM
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:4agq, PDBe:4agq, PDBj:4agq
PDBsum4agq
PubMed22439615
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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