6HF0
| M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. | Descriptor: | 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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6HEZ
| M tuberculosis DprE1 in complex with BTZ043 | Descriptor: | 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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173D
| MULTIPLE BINDING MODES OF ANTICANCER DRUG ACTINOMYCIN D: X-RAY, MOLECULAR MODELING, AND SPECTROSCOPIC STUDIES OF D(GAAGCTTC)2-ACTINOMYCIN D COMPLEXES AND ITS HOST DNA | Descriptor: | ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') | Authors: | Kamitori, S, Takusagawa, F. | Deposit date: | 1994-04-18 | Release date: | 1994-10-15 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Multiple Binding Modes of Anticancer Drug Actinomycin D: X-Ray, Molecular Modeling, and Spectroscopic Studies of D(Gaagcttc)2-Actinomycin D Complexes and its Host DNA J.Am.Chem.Soc., 116, 1994
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3OEY
| Crystal structure of InhA_T266E:NADH complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. | Deposit date: | 2010-08-13 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
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3OEW
| Crystal structure of wild-type InhA:NADH complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. | Deposit date: | 2010-08-13 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
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8JA8
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8EVO
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6HF3
| M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, Decaprenylphosphoryl-beta-D-ribose oxidase, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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8OGH
| Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis with butylacetylphosphonate (BAP) bound | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose-5-phosphate synthase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gawriljuk, O.V, Oerlemans, R, Groves, R.M. | Deposit date: | 2023-03-20 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of Mycobacterium tuberculosis 1-Deoxy-D-Xylulose 5-Phosphate Synthase in Complex with Butylacetylphosphonate Crystals, 13, 2023
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5W07
| CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | Deposit date: | 2017-05-30 | Release date: | 2018-06-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA To Be Published
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3OF2
| Crystal structure of InhA_T266D:NADH complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. | Deposit date: | 2010-08-13 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
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1DSD
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1DSC
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4G2G
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol | Descriptor: | 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol, Cytochrome P450 121, DIMETHYL SULFOXIDE, ... | Authors: | Hudson, S.A. | Deposit date: | 2012-07-12 | Release date: | 2012-09-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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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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8COP
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8CQ8
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8CQA
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8CQ9
| Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | Deposit date: | 2023-03-04 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
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5OIP
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6G6V
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5OIQ
| InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one | Descriptor: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIC
| InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-18 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIO
| InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine | Descriptor: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIR
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