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Structure paper

TitleStructure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 7160-7184, Year 2019
Publish dateJan 21, 2019 (structure data deposition date)
AuthorsWang, Y.L. / Liu, S. / Yu, Z.J. / Lei, Y. / Huang, M.Y. / Yan, Y.H. / Ma, Q. / Zheng, Y. / Deng, H. / Sun, Y. ...Wang, Y.L. / Liu, S. / Yu, Z.J. / Lei, Y. / Huang, M.Y. / Yan, Y.H. / Ma, Q. / Zheng, Y. / Deng, H. / Sun, Y. / Wu, C. / Yu, Y. / Chen, Q. / Wang, Z. / Wu, Y. / Li, G.B.
External linksJ. Med. Chem. / PubMed:31269398
MethodsX-ray diffraction
Resolution1.575 - 2.216 Å
Structure data

PDB-6j8q:
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001
Method: X-RAY DIFFRACTION / Resolution: 1.787 Å

PDB-6j8r:
Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS01
Method: X-RAY DIFFRACTION / Resolution: 1.575 Å

PDB-6jn3:
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05
Method: X-RAY DIFFRACTION / Resolution: 2.216 Å

PDB-6jn4:
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6jn5:
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-6jn6:
Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19
Method: X-RAY DIFFRACTION / Resolution: 1.602 Å

Chemicals

ChemComp-BHU:
[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-ACY:
ACETIC ACID

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-ZN:
Unknown entry

ChemComp-FMT:
FORMIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-BX6:
[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid

ChemComp-BX9:
[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid

ChemComp-ACT:
ACETATE ION

ChemComp-BXU:
[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid

ChemComp-BY0:
[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid

Source
  • klebsiella pneumoniae (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE / Beta-lactamase / Serine-beta-lactamase KPC-2 / KPC-2 / Carbapenemase / Metallo-beta-lactamase VIM-2 / VIM-2

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