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Structure paper

TitleHigh-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Journal, issue, pagesChem Sci, Vol. 14, Page 7262-7278, Year 2023
Publish dateJun 1, 2022 (structure data deposition date)
Authorsde Munnik, M. / Lang, P.A. / De Dios Anton, F. / Cacho, M. / Bates, R.H. / Brem, J. / Rodriguez Miquel, B. / Schofield, C.J.
External linksChem Sci / PubMed:37416715
MethodsX-ray diffraction
Resolution1.75 - 2.55 Å
Structure data

PDB-8a1j:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-8a1k:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-8a1l:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-8a1m:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 4
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-8a1n:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-8a1o:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8aho:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-KSU:
1-phenylpyrrolidine-2,5-dione

ChemComp-HOH:
WATER

ChemComp-KT6:
4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide

ChemComp-NA:
Unknown entry

ChemComp-KS9:
(phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-KUL:
1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione

ChemComp-KUS:
(Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide

ChemComp-KTI:
(E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide

ChemComp-NO3:
NITRATE ION

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsANTIMICROBIAL PROTEIN / L / D-transpeptidase / LdtMt2 / inhibitor / covalent

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