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TitleCrystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Journal, issue, pagesActa Crystallogr D Struct Biol, Vol. 80, Page 605-619, Year 2024
Publish dateApr 10, 2023 (structure data deposition date)
AuthorsDalwani, S. / Metz, A. / Huschmann, F.U. / Weiss, M.S. / Wierenga, R.K. / Venkatesan, R.
External linksActa Crystallogr D Struct Biol / PubMed:39012716
MethodsX-ray diffraction
Resolution2.18 - 3.2 Å
Structure data

PDB-8opu:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1)
Method: X-RAY DIFFRACTION / Resolution: 3.04 Å

PDB-8opv:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Resveratrol (Fragment-B-H11)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-8opw:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Caffeine (Fragment-B-51)
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-8opx:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Trehalose (Fragment-B-TRE)
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-8opy:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-B-DNQ
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-8oql:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-8oqm:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-10
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-8oqn:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-53
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-8oqo:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-49
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-8oqp:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-76
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-8oqq:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-79
Method: X-RAY DIFFRACTION / Resolution: 2.59 Å

PDB-8oqr:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-80
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-8oqs:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-83
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-8oqt:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-91
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

PDB-8oqu:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-92
Method: X-RAY DIFFRACTION / Resolution: 2.89 Å

PDB-8oqv:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-109
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-8pf8:
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-72
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-08D:
Sulfamethoxazole / antibiotic*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-STL:
RESVERATROL

ChemComp-CFF:
CAFFEINE / medication*YM

ChemComp-DNQ:
6,7-DINITROQUINOXALINE-2,3-DIONE / antagonist*YM

ChemComp-A9J:
Hexafluorophosphate anion

PDB-1idu:
CRYSTAL STRUCTURE OF THE PEROXIDE FORM OF THE VANADIUM-CONTAINING CHLOROPEROXIDASE FROM CURVULARIA INAEQUALIS

ChemComp-VWO:
6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid

ChemComp-W3U:
1-benzyl-1H-pyrazole-4-carboxylic acid

ChemComp-VXH:
pyridine-3-sulfonic acid

ChemComp-VXZ:
2-azanyl-5-sulfo-benzoic acid

ChemComp-VWE:
2-fluoranyl-5-sulfo-benzoic acid

ChemComp-VWT:
4-cyanobenzenesulfonic acid

ChemComp-VWZ:
4-phenylbenzenesulfonic acid

ChemComp-VXC:
4-bromanylbenzenesulfonic acid

ChemComp-VXN:
4-chloranylbenzenesulfonic acid

ChemComp-VWI:
4-nitrobenzenesulfonic acid

ChemComp-YMK:
(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

ChemComp-YLZ:
[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid

ChemComp-YLN:
bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide

ChemComp-JXL:
[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsOXIDOREDUCTASE / fatty acid beta oxidation complex / mycobacterium tuberculosis / TFE / fragment screening / substrate channeling

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