5F91

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide)

Summary for 5F91

• Entry DOI: 10.2210/pdb5f91/pdb
• Related: 5F92
• Descriptor: Fumarate hydratase class II, ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide, CHLORIDE ION, ... (5 entities in total)
• Functional Keywords: allostery, inhibitor, hydratase, metabolism, tuberculosis, modulation, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• Biological source: Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
• Cellular location: Cytoplasm : P9WN92
• Total number of polymer chains: 4
• Total formula weight: 211641.75

Authors

Kasbekar, M.,Fischer, G.,Mott, B.T.,Yasgar, A.,Hyvonen, M.,Boshoff, H.I.,Abell, C.,Barry, C.E.,Thomas, C.J. (deposition date: 2015-12-09, release date: 2016-06-22, Last modification date: 2023-09-27)

• Primary citation: Kasbekar, M.,Fischer, G.,Mott, B.T.,Yasgar, A.,Hyvonen, M.,Boshoff, H.I.,Abell, C.,Barry, C.E.,Thomas, C.J.; Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.; Proc.Natl.Acad.Sci.USA, 113:7503-7508, 2016; PubMed: 27325754; DOI: 10.1073/pnas.1600630113

Experimental method

X-RAY DIFFRACTION (1.998 Å)