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TitleMechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
Journal, issue, pagesACS Chem. Biol., Vol. 12, Page 2132-2138, Year 2017
Publish dateDec 23, 2016 (structure data deposition date)
AuthorsSchwab, A. / Illarionov, B. / Frank, A. / Kunfermann, A. / Seet, M. / Bacher, A. / Witschel, M.C. / Fischer, M. / Groll, M. / Diederich, F.
External linksACS Chem. Biol. / PubMed:28686408
MethodsX-ray diffraction
Resolution1.8 - 2.2 Å
Structure data

PDB-5mrm:
Arabidopsis thaliana IspD in complex with Isoxazole (4)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5mrn:
Arabidopsis thaliana IspD Glu258Ala Mutant
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5mro:
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (1)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5mrp:
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (2)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5mrq:
Arabidopsis thaliana IspD Asp262Ala Mutant
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-Q9T:
2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-ACT:
ACETATE ION

ChemComp-K:
Unknown entry

ChemComp-CD:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-Q9P:
Azolopyrimidine

ChemComp-6BC:
5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Source
  • arabidopsis thaliana (thale cress)
KeywordsTRANSFERASE / herbicide / anti-infectives / drug discovery / allosteric inhibition / mutant

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