4P8N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8n by Molmil](/molmil-images/mine/4p8n) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | Descriptor: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4NCR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ncr by Molmil](/molmil-images/mine/4ncr) | Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2013-10-25 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med, 6, 2014
|
|
4P8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8c by Molmil](/molmil-images/mine/4p8c) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8y by Molmil](/molmil-images/mine/4p8y) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | Descriptor: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-04-01 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8l by Molmil](/molmil-images/mine/4p8l) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | Descriptor: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4FEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4feh by Molmil](/molmil-images/mine/4feh) | |
6HFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hfv by Molmil](/molmil-images/mine/6hfv) | Mycobacterium tuberculosis DprE1 in complex with CMP2 | Descriptor: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Chung, C. | Deposit date: | 2018-08-21 | Release date: | 2018-09-19 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
|
|
4P8M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8m by Molmil](/molmil-images/mine/4p8m) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8p by Molmil](/molmil-images/mine/4p8p) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
6HF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hf3 by Molmil](/molmil-images/mine/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
|
|
5OEL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oel by Molmil](/molmil-images/mine/5oel) | Mycobacterium tuberculosis DprE1 mutant Y314C in complex with TCA1 | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2017-07-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
4FDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdp by Molmil](/molmil-images/mine/4fdp) | |
5OEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oeq by Molmil](/molmil-images/mine/5oeq) | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020 | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2017-07-09 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
6HEZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hez by Molmil](/molmil-images/mine/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
|
|
4PFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pfd by Molmil](/molmil-images/mine/4pfd) | |
5OEP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oep by Molmil](/molmil-images/mine/5oep) | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481 | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2017-07-09 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
6HF0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hf0 by Molmil](/molmil-images/mine/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
|
|
6G83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g83 by Molmil](/molmil-images/mine/6g83) | Crystal structure of M. tuberculosis DprE1 in complex with sPBTZ169 (sulfonylPBTZ) | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium | Authors: | Piton, J, Makarov, V, Cole, S.T. | Deposit date: | 2018-04-07 | Release date: | 2018-08-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Drug Design and Characterization of Sulfonyl-Piperazine Benzothiazinone Inhibitors of DprE1 from Mycobacterium tuberculosis. Antimicrob. Agents Chemother., 62, 2018
|
|
4FDN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdn by Molmil](/molmil-images/mine/4fdn) | |
4FDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdo by Molmil](/molmil-images/mine/4fdo) | Mycobacterium tuberculosis DprE1 in complex with CT319 | Descriptor: | 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide, FLAVIN-ADENINE DINUCLEOTIDE, oxidoreductase DprE1 | Authors: | Batt, S.M, Besra, G.S, Futterer, K. | Deposit date: | 2012-05-29 | Release date: | 2012-07-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.403 Å) | Cite: | Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
6HFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hfw by Molmil](/molmil-images/mine/6hfw) | Mycobacterium tuberculosis DprE1 in complex with CMP1 | Descriptor: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Chung, C. | Deposit date: | 2018-08-21 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
|
|
4P8K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8k by Molmil](/molmil-images/mine/4p8k) | |
4P8T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p8t by Molmil](/molmil-images/mine/4p8t) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-04-01 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4PFA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pfa by Molmil](/molmil-images/mine/4pfa) | |
4FF6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ff6 by Molmil](/molmil-images/mine/4ff6) | Mycobacterium tuberculosis DprE1 in complex with CT325 - monoclinic crystal form | Descriptor: | 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Batt, S.M, Besra, G.S, Futterer, K. | Deposit date: | 2012-05-31 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|