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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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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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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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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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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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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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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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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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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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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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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5K4X
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-05-22 | | Release date: | 2016-10-19 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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5NZ1
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5NZ0
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with linezolid | | Descriptor: | 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | | Authors: | Blaszczyk, M, Mendes, V, Nikiforov, P.O, Blundell, T.L. | | Deposit date: | 2017-05-12 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR
To Be Published
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5IOY
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)pyrrolidine-1-carboxamide at 1.77A resolution | | Descriptor: | N-(cyclopentylmethyl)pyrrolidine-1-carboxamide, SULFATE ION, TetR-family transcriptional regulatory repressor protein | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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5IPA
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with (E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one at 1.78A resolution | | Descriptor: | (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one, TetR-family transcriptional regulatory repressor protein | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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5IOZ
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)cyclopentanecarboxamide at 2.02A resolution | | Descriptor: | N-(cyclopentylmethyl)cyclopentanecarboxamide, TetR-family transcriptional regulatory repressor protein | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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5IP6
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-((tetrahydrofuran-3-yl)methyl)pyrrolidine-1-carboxamide at 1.93A resolution | | Descriptor: | N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide, TetR-family transcriptional regulatory repressor protein | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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5J1U
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide at 1.80A resolution | | Descriptor: | EthR, N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-29 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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