5F92
 
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate | | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.859 Å) | | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
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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) | | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
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3R5L
 | | Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Deazaflavin-dependent nitroreductase | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayyar, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-18 | | Release date: | 2012-01-18 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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3R5R
 | | Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824, with co-factor F420 | | Descriptor: | COENZYME F420, Deazaflavin-dependent nitroreductase | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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3R5Z
 | | Structure of a Deazaflavin-dependent reductase from Nocardia farcinica, with co-factor F420 | | Descriptor: | COENZYME F420, Putative uncharacterized protein, SULFATE ION | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-20 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.503 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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3R5P
 | | Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824 | | Descriptor: | Deazaflavin-dependent nitroreductase, SULFATE ION | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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3R5Y
 | | Structure of a Deazaflavin-dependent nitroreductase from Nocardia farcinica, with co-factor F420 | | Descriptor: | COENZYME F420, Putative uncharacterized protein | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-20 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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3R5W
 | | Structure of Ddn, the Deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824, with co-factor F420 | | Descriptor: | COENZYME F420, Deazaflavin-dependent nitroreductase | | Authors: | Cellitti, S.E, Shaffer, J, Jones, D.H, Mukherjee, T, Gurumurthy, M, Bursulaya, B, Boshoff, H.I.M, Choi, I, Nayya, A, Lee, Y.S, Cherian, J, Niyomrattanakit, P, Dick, T, Manjunatha, U.H, Barry, C.E, Spraggon, G, Geierstanger, B.H. | | Deposit date: | 2011-03-20 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
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4QVB
 | | Mycobacterium tuberculosis protein Rv1155 in complex with co-enzyme F420 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, COENZYME F420, ... | | Authors: | Mashalidis, E.H, Gittis, A.G, Tomczak, A, Abell, C, Barry III, C.E, Garboczi, D.N. | | Deposit date: | 2014-07-14 | | Release date: | 2015-02-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular insights into the binding of coenzyme F420 to the conserved protein Rv1155 from Mycobacterium tuberculosis.
Protein Sci., 24, 2015
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6S7K
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S7U
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S88
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S7S
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S43
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-06-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S7W
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S7Z
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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3RUX
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3DWZ
 | | Meropenem Covalent Adduct with TB Beta-lactamase | | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Tremblay, L.W, Hugonnet, J.E, Blanchard, J.S. | | Deposit date: | 2008-07-23 | | Release date: | 2009-03-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Meropenem-clavulanate is effective against extensively drug-resistant Mycobacterium tuberculosis
Science, 323, 2009
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8OWB
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8OWQ
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8OWP
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8OWR
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8OW5
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3TFT
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, pre-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | | Descriptor: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Geders, T.W, Finzel, B.C. | | Deposit date: | 2011-08-16 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
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3TFU
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, post-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | | Descriptor: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate | | Authors: | Geders, T.W, Finzel, B.C. | | Deposit date: | 2011-08-16 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis.
J.Am.Chem.Soc., 133, 2011
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