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Structure paper

TitleHalogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 134, Page 6810-, Year 2012
Publish dateJan 30, 2012 (structure data deposition date)
AuthorsWilcken, R. / Liu, X. / Zimmermann, M.O. / Rutherford, T.J. / Fersht, A.R. / Joerger, A.C. / Boeckler, F.M.
External linksJ. Am. Chem. Soc. / PubMed:22439615
MethodsX-ray diffraction
Resolution1.42 - 1.7 Å
Structure data

PDB-4agl:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4agm:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-4agn:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4ago:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-4agp:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4agq:
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

Chemicals

ChemComp-P84:
2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-P86:
2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL

ChemComp-NXG:
2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL

ChemComp-P74:
TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE

ChemComp-P51:
2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol

ChemComp-P96:
2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / TRANSCRIPTION / APOPTOSIS / CANCER MUTATION / SURFACE CREVICE / PROTEIN FOLDING / AGGREGATION / MUTANT RESCUE / SMALL-MOLECULE DRUG / PROTEIN STABILIZATION / HALOGEN BONDING / ZINC BINDING / ACETYLENE LINKER

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