Structure of PDB 4agn Chain A Binding Site BS02

Receptor Information
>4agn Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKK
Ligand information
Ligand IDNXG
InChIInChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3
InChIKeyIDHNPNUDNMDQEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
OpenEye OEToolkits 1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO
ACDLabs 12.01Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2
FormulaC19 H27 I N2 O2
Name2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL
ChEMBL
DrugBank
ZINCZINC000095921234
PDB chain4agn Chain A Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4agn Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L145 V147 D148 T150 P151 P152 P153 C220 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L50 V52 D53 T55 P56 P57 P58 C125 P127 P128 T135
Annotation score1
Binding affinityMOAD: Kd=107uM
PDBbind-CN: -logKd/Ki=3.97,Kd=107uM
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:4agn, PDBe:4agn, PDBj:4agn
PDBsum4agn
PubMed22439615
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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