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TitleShedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 7066-7080, Year 2020
Publish dateJun 4, 2020 (structure data deposition date)
AuthorsMori, M. / Stelitano, G. / Gelain, A. / Pini, E. / Chiarelli, L.R. / Sammartino, J.C. / Poli, G. / Tuccinardi, T. / Beretta, G. / Porta, A. ...Mori, M. / Stelitano, G. / Gelain, A. / Pini, E. / Chiarelli, L.R. / Sammartino, J.C. / Poli, G. / Tuccinardi, T. / Beretta, G. / Porta, A. / Bellinzoni, M. / Villa, S. / Meneghetti, F.
External linksJ. Med. Chem. / PubMed:32530281
MethodsX-ray diffraction
Resolution1.804 - 2.109 Å
Structure data

PDB-6za4:
M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.092 Å

PDB-6za5:
M. tuberculosis salicylate synthase MbtI in complex with salicylate and Mg2+
Method: X-RAY DIFFRACTION / Resolution: 2.109 Å

PDB-6za6:
M. tuberculosis salicylate synthase MbtI in complex with Ba2+
Method: X-RAY DIFFRACTION / Resolution: 1.804 Å

Chemicals

ChemComp-M83:
5-(3-cyanophenyl)furan-2-carboxylic acid

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-MG:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-SAL:
2-HYDROXYBENZOIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-PO4:
PHOSPHATE ION

ChemComp-BA:
Unknown entry

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsLYASE / salicylate / isochorismate / chorismate / mycobactins

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