1ORK
 
 | | TET REPRESSOR, CLASS D IN COMPLEX WITH 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEMETHYL-6-DEOXY-TETRACYCLINE | | Descriptor: | 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE, MAGNESIUM ION, TETRACYCLINE REPRESSOR | | Authors: | Orth, P, Schnappinger, D, Sum, P.-E, Ellestad, G.A, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1998-05-21 | | Release date: | 1999-06-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the tet repressor in complex with a novel tetracycline, 9-(N,N-dimethylglycylamido)- 6-demethyl-6-deoxy-tetracycline.
J.Mol.Biol., 285, 1999
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1A6I
 | | TET REPRESSOR, CLASS D VARIANT | | Descriptor: | TETRACYCLINE REPRESSOR PROTEIN CLASS D | | Authors: | Orth, P, Cordes, F, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1998-02-25 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational changes of the Tet repressor induced by tetracycline trapping.
J.Mol.Biol., 279, 1998
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1QPI
 | | CRYSTAL STRUCTURE OF TETRACYCLINE REPRESSOR/OPERATOR COMPLEX | | Descriptor: | DNA (5'-D(*CP*CP*TP*AP*TP*CP*AP*AP*TP*GP*AP*TP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*AP*TP*CP*AP*TP*TP*GP*AP*TP*AP*GP*G)-3'), IMIDAZOLE, ... | | Authors: | Orth, P, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1999-05-25 | | Release date: | 2000-02-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of gene regulation by the tetracycline inducible Tet repressor-operator system.
Nat.Struct.Biol., 7, 2000
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4A21
 | | Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to sulfate | | Descriptor: | FRUCTOSE-BISPHOSPHATE ALDOLASE, SODIUM ION, SULFATE ION | | Authors: | Coincon, M, De la Paz Santangelo, M, Gest, P.M, Guerin, M.E, Pham, H, Ryan, G, Puckett, S.E, Spencer, J.S, Gonzalez-Juarrero, M, Daher, R, Lenaerts, A.J, Schnappinger, D, Therisod, M, Ehrt, S, Jackson, M, Sygusch, J. | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-05 | | Last modified: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Glycolytic and Non-Glycolytic Functions of the Fructose-1,6-Bisphosphate Aldolase of Mycobacterium Tuberculosis, an Essential Enzyme Produced by Replicating and Non-Replicating Bacilli
J.Biol.Chem., 286, 2011
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4A22
 | | Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to N-(4-hydroxybutyl)- glycolohydroxamic acid bis- phosphate | | Descriptor: | 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate, FRUCTOSE-BISPHOSPHATE ALDOLASE, SODIUM ION, ... | | Authors: | Coincon, M, De la Paz Santangelo, M, Gest, P.M, Guerin, M.E, Pham, H, Ryan, G, Puckett, S.E, Spencer, J.S, Gonzalez-Juarrero, M, Daher, R, Lenaerts, A.J, Schnappinger, D, Therisod, M, Ehrt, S, Jackson, M, Sygusch, J. | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-12 | | Last modified: | 2018-11-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Glycolytic and non-glycolytic functions of Mycobacterium tuberculosis fructose-1,6-bisphosphate aldolase, an essential enzyme produced by replicating and non-replicating bacilli.
J. Biol. Chem., 286, 2011
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7M7V
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | | Authors: | Aggarwal, A, Sacchettini, J.C. | | Deposit date: | 2021-03-29 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
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4W1W
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Ran, D. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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7DB7
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound GDI05-001 | | Descriptor: | 1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ... | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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7DAW
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase | | Descriptor: | Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, SULFATE ION | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-18 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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7DB8
 | | Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound PF-3845 | | Descriptor: | N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ... | | Authors: | Xu, M, Zhang, X, Xu, L, Chen, S. | | Deposit date: | 2020-10-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
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4W1V
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, CHLORIDE ION, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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4W1X
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 1-(4-(4-(3-chlorobenzoyl)piperazin-1-yl)phenyl)ethanone | | Descriptor: | 1,2-ETHANEDIOL, 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Finzel, B.C, Dai, R. | | Deposit date: | 2014-08-13 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis.
Chem.Biol., 22, 2015
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4WYD
 | | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase from Mycobacterium tuberculosis complexed with a fragment from DSF screening | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | Authors: | Dai, R, Finzel, B.C, Geders, T.W. | | Deposit date: | 2014-11-17 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
J.Med.Chem., 58, 2015
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4XTU
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) | | Descriptor: | Bifunctional ligase/repressor BirA, N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6500299 Å) | | Cite: | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)
To be Published
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5KGT
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone | | Descriptor: | 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Maize, K.M, Divakaran, A, Aldrich, C.C, Finzel, B.C. | | Deposit date: | 2016-06-13 | | Release date: | 2017-06-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
J. Med. Chem., 60, 2017
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5KGS
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one | | Descriptor: | 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Maize, K.M, Aldrich, C.C, Finzel, B.C. | | Deposit date: | 2016-06-13 | | Release date: | 2017-06-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
J. Med. Chem., 60, 2017
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3RUX
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6CT5
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8Q0T
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13 | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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8Q0U
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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8Q17
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ... | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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6FKG
 | | Crystal structure of the M.tuberculosis MbcT-MbcA toxin-antitoxin complex. | | Descriptor: | GLYCEROL, Rv1989c (MbcT), Rv1990c (MbcA) | | Authors: | Freire, D.M, Cianci, M, Pogenberg, V, Schneider, T.R, Wilmanns, M, Parret, A.H.A. | | Deposit date: | 2018-01-24 | | Release date: | 2019-02-27 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An NAD+Phosphorylase Toxin Triggers Mycobacterium tuberculosis Cell Death.
Mol.Cell, 73, 2019
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7QI8
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE AND INHIBITOR | | Descriptor: | 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-14 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
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7QHN
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE and an inhibitor | | Descriptor: | 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-13 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
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7QH8
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE | | Descriptor: | GLYCEROL, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-10 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
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