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Structure paper

TitleRepositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Journal, issue, pagesProtein Sci., Vol. 31, Page e4427-e4427, Year 2022
Publish dateSep 6, 2021 (structure data deposition date)
AuthorsJimenez-Alesanco, A. / Eckhard, U. / Asencio Del Rio, M. / Vega, S. / Guevara, T. / Velazquez-Campoy, A. / Gomis-Ruth, F.X. / Abian, O.
External linksProtein Sci. / PubMed:36173175
MethodsX-ray diffraction
Resolution1.85 - 2.7 Å
Structure data

PDB-7pnd:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis at 1.85 A resolution.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7pol:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with flumequine
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7poo:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with foliosidine in P212121.
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-7poq:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with foliosidine in P41212.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7pou:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with hesperetin.
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-PRO:
PROLINE

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-7X9:
(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

ChemComp-CL:
Unknown entry

ChemComp-7WK:
foliosidine

ChemComp-ACT:
ACETATE ION

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-6JP:
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

Source
  • bacteroides fragilis (bacteria)
KeywordsHYDROLASE / protease / zymogen / proteolysis / enterotoxin / fragilysin

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