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Structure paper

TitleComputationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 118, Year 2021
Publish dateJun 5, 2020 (structure data deposition date)
AuthorsMulligan, V.K. / Workman, S. / Sun, T. / Rettie, S. / Li, X. / Worrall, L.J. / Craven, T.W. / King, D.T. / Hosseinzadeh, P. / Watkins, A.M. ...Mulligan, V.K. / Workman, S. / Sun, T. / Rettie, S. / Li, X. / Worrall, L.J. / Craven, T.W. / King, D.T. / Hosseinzadeh, P. / Watkins, A.M. / Renfrew, P.D. / Guffy, S. / Labonte, J.W. / Moretti, R. / Bonneau, R. / Strynadka, N.C.J. / Baker, D.
External linksProc. Natl. Acad. Sci. USA / PubMed:33723038
MethodsX-ray diffraction
Resolution1.6 - 2.2 Å
Structure data

PDB-6xbe:
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6xbf:
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6xci:
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-CD:
Unknown entry

Source
  • klebsiella pneumoniae (bacteria)
  • synthetic construct (others)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Cyclic peptide / macrocycle inhibitor / ANTIBIOTIC / HYDROLASE-HYDROLASE INHIBITOR complex

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