Structure of PDB 4agq Chain B Binding Site BS01

Receptor Information
>4agq Chain B (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQH
LIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCM
GGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENL
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 B Residue 1290 [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 T150 P151 P153 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		L52 V54 T57 P58 P60 C127 E128 P129 P130 T137
Annotation score1
Binding affinityMOAD: 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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