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TitleCrystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-Lactamase in the Imine Form.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 61, Page 5988-5999, Year 2021
Publish dateMar 26, 2021 (structure data deposition date)
AuthorsTwidale, R.M. / Hinchliffe, P. / Spencer, J. / Mulholland, A.J.
External linksJ. Chem. Inf. Model. / PubMed:34637298
MethodsX-ray diffraction
Resolution1.45 Å
Structure data

PDB-7o0o:
Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-9XS:
(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • stenotrophomonas maltophilia (bacteria)
KeywordsANTIMICROBIAL PROTEIN / antibiotic / ligand / metalloprotein / lactamase / carbapenem

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