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Structure paper

TitleA small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Journal, issue, pagesNat. Chem. Biol., Vol. 13, Page 943-950, Year 2017
Publish dateSep 15, 2016 (structure data deposition date)
AuthorsWellington, S. / Nag, P.P. / Michalska, K. / Johnston, S.E. / Jedrzejczak, R.P. / Kaushik, V.K. / Clatworthy, A.E. / Siddiqi, N. / McCarren, P. / Bajrami, B. ...Wellington, S. / Nag, P.P. / Michalska, K. / Johnston, S.E. / Jedrzejczak, R.P. / Kaushik, V.K. / Clatworthy, A.E. / Siddiqi, N. / McCarren, P. / Bajrami, B. / Maltseva, N.I. / Combs, S. / Fisher, S.L. / Joachimiak, A. / Schreiber, S.L. / Hung, D.T.
External linksNat. Chem. Biol. / PubMed:28671682
MethodsX-ray diffraction
Resolution2.35 - 2.46 Å
Structure data

PDB-5tcf:
Crystal structure of tryptophan synthase from M. tuberculosis - ligand-free form
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-5tcg:
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate-bound form
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5tch:
Crystal structure of tryptophan synthase from M. tuberculosis - ligand-free form, TrpA-G66V mutant
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-5tci:
Crystal structure of tryptophan synthase from M. tuberculosis - BRD4592-bound form
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-5tcj:
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate and BRD4592-bound form
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-MLI:
MALONATE ION

ChemComp-FMT:
FORMIC ACID

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-P1T:
2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID

ChemComp-CS:
Unknown entry

ChemComp-79V:
(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsLYASE / PLP / heterotetramer / amino acid biosynthesis / substrate channeling / allostery / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

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