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Structure paper

TitleFragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Journal, issue, pagesPharmaceuticals, Vol. 14, Year 2021
Publish dateOct 25, 2021 (structure data deposition date)
AuthorsGaly, R. / Ballereau, S. / Genisson, Y. / Mourey, L. / Plaquevent, J.C. / Maveyraud, L.
External linksPharmaceuticals / PubMed:34959681
MethodsX-ray diffraction
Resolution1.75 - 2 Å
Structure data

PDB-7q2b:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT218
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7q2c:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT260
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7q2d:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT320
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-7q2e:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT424
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-7q2f:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT585
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7q2g:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT726
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7q2h:
mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT275
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-M6H:
2-(phenylmethyl)imidazolidine

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

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-3AV:
6-methyl-2H-chromen-2-one

ChemComp-ZZT:
2-METHOXY-5-METHYLANILINE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-8N0:
2-bromanylpyridin-3-ol

ChemComp-6RQ:
5,6-dimethyl-1~{H}-benzimidazol-2-amine

ChemComp-8MJ:
8-oxidanylquinoline-2-carbaldehyde

ChemComp-CL:
Unknown entry

ChemComp-IEJ:
O-TOLUENESULFONAMIDE

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsTRANSFERASE / mycolic acid methyltransferase mycobacterium tuberculosis fragment based ligand discovery

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