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Structure paper

TitleStructure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Journal, issue, pagesBioorg. Med. Chem., Vol. 26, Page 2928-2936, Year 2018
Publish dateApr 29, 2016 (structure data deposition date)
AuthorsZhang, D. / Markoulides, M.S. / Stepanovs, D. / Rydzik, A.M. / El-Hussein, A. / Bon, C. / Kamps, J.J.A.G. / Umland, K.D. / Collins, P.M. / Cahill, S.T. ...Zhang, D. / Markoulides, M.S. / Stepanovs, D. / Rydzik, A.M. / El-Hussein, A. / Bon, C. / Kamps, J.J.A.G. / Umland, K.D. / Collins, P.M. / Cahill, S.T. / Wang, D.Y. / von Delft, F. / Brem, J. / McDonough, M.A. / Schofield, C.J.
External linksBioorg. Med. Chem. / PubMed:29655609
MethodsX-ray diffraction
Resolution1.149 - 2.14 Å
Structure data

PDB-5jmx:
Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-6eum:
CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-6ew3:
Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-6ewe:
Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-6f2n:
Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197
Method: X-RAY DIFFRACTION / Resolution: 1.149 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-DZ5:
(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-BY5:
(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid

ChemComp-FMT:
FORMIC ACID

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

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

ChemComp-CL:
Unknown entry

ChemComp-C0W:
(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid

ChemComp-CF8:
(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid

Source
  • bacillus cereus (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE / ANTIMICROBIAL RESISTANCE / METALLO BETA LACTAMASE / INHIBITOR / metal binding / ANTIBIOTIC RESISTANCE / xchem / complex

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