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Structure paper

TitleN-Thio-beta-lactams targeting L,D-transpeptidase-2, with activity against drug-resistant strains of Mycobacterium tuberculosis.
Journal, issue, pagesCell Chem Biol, Vol. 28, Page 1321-, Year 2021
Publish dateAug 11, 2020 (structure data deposition date)
AuthorsMartelli, G. / Pessatti, T.B. / Steiner, E.M. / Cirillo, M. / Caso, C. / Bisognin, F. / Landreh, M. / Monte, P.D. / Giacomini, D. / Schnell, R.
External linksCell Chem Biol / PubMed:33826941
MethodsX-ray diffraction
Resolution1.45 - 1.85 Å
Structure data

PDB-7a0z:
LppS with covalent adduct derived from 1b
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7a10:
LppS with covalent adduct derived from 1g
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7a11:
LppS with covalent adduct derived from 1E
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7a1c:
LdtMT2 with covalent adduct derived from N-Thio-beta-lactam 1a
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-7a1e:
LppS with covalent adduct derived from 1c
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-BT6:
benzenethiol

ChemComp-TAM:
TRIS(HYDROXYETHYL)AMINOMETHANE / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-QU5:
4-methoxycyclohexa-2,5-diene-1-thione

ChemComp-XL3:
propane-1-thiol

ChemComp-ACT:
ACETATE ION

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

ChemComp-SDQ:
phenylmethanethiol

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsLIGASE / Transpeptidase / cell wall / peptidoglycan / antibiotic / Beta-lactam / Covalent inhibitor / Mycobacterium tuberculosis

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