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Structure paper

TitleRhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Journal, issue, pagesNat. Chem., Vol. 6, Page 1084-1090, Year 2014
Publish dateMar 18, 2014 (structure data deposition date)
AuthorsBrem, J. / van Berkel, S.S. / Aik, W. / Rydzik, A.M. / Avison, M.B. / Pettinati, I. / Umland, K.D. / Kawamura, A. / Spencer, J. / Claridge, T.D. ...Brem, J. / van Berkel, S.S. / Aik, W. / Rydzik, A.M. / Avison, M.B. / Pettinati, I. / Umland, K.D. / Kawamura, A. / Spencer, J. / Claridge, T.D. / McDonough, M.A. / Schofield, C.J.
External linksNat. Chem. / PubMed:25411887
MethodsX-ray diffraction
Resolution1.48 - 2 Å
Structure data

PDB-4pvo:
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-4pvt:
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4tyt:
Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F
Method: X-RAY DIFFRACTION / Resolution: 1.799 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-S3C:
(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

ChemComp-SVB:
N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide

ChemComp-FMT:
FORMIC ACID

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

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

Source
  • pseudomonas aeruginosa (bacteria)
  • bacillus cereus (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / alpha-beta/beta-alpha fold / beta-lactamase / HYDROLASE-HYDROLASE INHIBITOR complex / alpha-beta/beta-alpha / HYDROLASE / antimicrobial resistance / metallo beta lactamase / inhibitor

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