2YHU
 
 | | Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | | Descriptor: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-06 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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2YHI
 | | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | Deposit date: | 2011-05-03 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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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
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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
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4P8K
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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
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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
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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
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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
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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
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5CHP
 | | T. maritima ThyX in complex with TyC5-03 | | Descriptor: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase ThyX | | Authors: | Surade, S, Luciani, R, Saxena, P, Santucci, M, Ferrari, S, Venturelli, A, Marverti, G, Ponterini, G, Abell, C.A, Blundell, T.L, Costi, M.P. | | Deposit date: | 2015-07-10 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of inhibitors targeting substrate-binding site in Mycobacterium tuberculosis FAD-dependent Thymidylate synthase (ThyX) through Virtual Screening: A New study de-fining the binding mechanism of Inhibitors
To Be Published
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4E28
 | | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | | Descriptor: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | | Deposit date: | 2012-03-07 | | Release date: | 2012-11-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase.
J.Med.Chem., 55, 2012
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