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Structure paper

TitleInvestigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Journal, issue, pagesBr. J. Pharmacol., Vol. 174, Page 2209-2224, Year 2017
Publish dateMay 16, 2016 (structure data deposition date)
AuthorsRyan, A. / Polycarpou, E. / Lack, N.A. / Evangelopoulos, D. / Sieg, C. / Halman, A. / Bhakta, S. / Eleftheriadou, O. / McHugh, T.D. / Keany, S. ...Ryan, A. / Polycarpou, E. / Lack, N.A. / Evangelopoulos, D. / Sieg, C. / Halman, A. / Bhakta, S. / Eleftheriadou, O. / McHugh, T.D. / Keany, S. / Lowe, E.D. / Ballet, R. / Abuhammad, A. / Jacobs, W.R. / Ciulli, A. / Sim, E.
External linksBr. J. Pharmacol. / PubMed:28380256
MethodsX-ray diffraction
Resolution2.102 - 2.68 Å
Structure data

PDB-5jz9:
Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-5jzb:
Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide
Method: X-RAY DIFFRACTION / Resolution: 2.102 Å

PDB-5jzs:
HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

Chemicals

ChemComp-6OR:
3,5-dichloro-4-hydroxybenzene-1-sulfonic acid

ChemComp-HOH:
WATER

ChemComp-6OT:
3,5-dichlorobenzene-1-sulfonamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-FGZ:
3,5-dichloro-4-hydroxybenzoic acid

Source
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
  • mycobacterium tuberculosis (bacteria)
KeywordsHYDROLASE / HsaD / M. tuberculosis / Cholesterol / Inhibitor / MCP-hydrolase / infection

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