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Structure paper

TitleEnhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Journal, issue, pagesChem Sci, Vol. 11, Page 6134-6148, Year 2020
Publish dateJan 13, 2020 (structure data deposition date)
AuthorsRisso, V.A. / Romero-Rivera, A. / Gutierrez-Rus, L.I. / Ortega-Munoz, M. / Santoyo-Gonzalez, F. / Gavira, J.A. / Sanchez-Ruiz, J.M. / Kamerlin, S.C.L.
External linksChem Sci / PubMed:32832059
MethodsX-ray diffraction
Resolution1.38 - 2 Å
Structure data

PDB-6tww:
Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4)
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-6txd:
Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6ty6:
Variant W229D/F290W-2 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) bound to 5(6)-nitrobenzotriazole (TS-analog)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-FMT:
FORMIC ACID

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-6NT:
6-NITROBENZOTRIAZOLE

Source
  • synthetic construct (others)
KeywordsHYDROLASE / ANTIBIOTIC RESISTANCE / ANCESTRAL RECONSTRUCTED

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