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Structure paper

TitleStructural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Journal, issue, pagesPharmaceuticals, Vol. 16, Year 2023
Publish dateAug 25, 2023 (structure data deposition date)
AuthorsMori, M. / Villa, S. / Chiarelli, L.R. / Meneghetti, F. / Bellinzoni, M.
External linksPharmaceuticals / PubMed:38004425
MethodsX-ray diffraction
Resolution1.544 - 1.578 Å
Structure data

PDB-8qc4:
M. tuberculosis salicylate synthase MbtI in complex with 5-(3-carboxyphenyl)furan-2-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.578 Å

PDB-8qn5:
M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form)
Method: X-RAY DIFFRACTION / Resolution: 1.544 Å

Chemicals

ChemComp-TXR:
5-(3-carboxyphenyl)furan-2-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-0GA:
3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid

ChemComp-FLC:
CITRATE ANION

ChemComp-NH4:
AMMONIUM ION

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

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