Structure of PDB 3zme Chain A Binding Site BS02

Receptor Information
>3zme 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 IDQC5
InChIInChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3
InChIKeyZCQVHVWVDAEXBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3
CACTVS 3.385CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3
OpenEye OEToolkits 1.9.2CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F
FormulaC17 H19 F N4
Name2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine
ChEMBL
DrugBank
ZINCZINC000095921412
PDB chain3zme 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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PDB3zme Small molecule induced reactivation of mutant p53 in cancer cells.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		V147 D148 T150 P151 C220 E221 P222 P223 T230
Binding residue
(residue number reindexed from 1)		V52 D53 T55 P56 C125 E126 P127 P128 T135
Annotation score1
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:3zme, PDBe:3zme, PDBj:3zme
PDBsum3zme
PubMed23630318
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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