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Structure paper

TitleStructure-Based Design of Dimeric Bisbenzimidazole Inhibitors to an Emergent Trimethoprim-Resistant Type II Dihydrofolate Reductase Guides the Design of Monomeric Analogues.
Journal, issue, pagesAcs Omega, Vol. 4, Page 10056-10069, Year 2019
Publish dateFeb 10, 2019 (structure data deposition date)
AuthorsToulouse, J.L. / Yachnin, B.J. / Ruediger, E.H. / Deon, D. / Gagnon, M. / Saint-Jacques, K. / Ebert, M.C.C.J.C. / Forge, D. / Bastien, D. / Colin, D.Y. ...Toulouse, J.L. / Yachnin, B.J. / Ruediger, E.H. / Deon, D. / Gagnon, M. / Saint-Jacques, K. / Ebert, M.C.C.J.C. / Forge, D. / Bastien, D. / Colin, D.Y. / Vanden Eynde, J.J. / Marinier, A. / Berghuis, A.M. / Pelletier, J.N.
External linksAcs Omega / PubMed:31460098
MethodsX-ray diffraction
Resolution1.4 - 1.75 Å
Structure data

PDB-6nxz:
Crystal structure of trimethoprim-resistant type II dihydrofolate reductase in complex with a bisbenzimidazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-6ny0:
Crystal structure of trimethoprim-resistant type II dihydrofolate reductase in complex with a bisbenzimidazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-D49:
2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid

ChemComp-MRD:
(4R)-2-METHYLPENTANE-2,4-DIOL / precipitant*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-LBA:
2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid

Source
  • escherichia coli (E. coli)
KeywordsOXIDOREDUCTASE / antibiotic resistance; selective inhibitor; R67 DHFR; SH3-like barrel / ANTIBIOTIC

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