6R2E
 
 | | Crystal structure of the human thymidylate synthase (hTS) interface variant Q62R | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ... | | Authors: | Pozzi, C, Mangani, M. | | Deposit date: | 2019-03-16 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Evidence of Destabilization of the Human Thymidylate Synthase (hTS) Dimeric Structure Induced by the Interface Mutation Q62R.
Biomolecules, 9, 2019
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3H4V
 | | Selective screening and design to identify inhibitors of leishmania major pteridine reductase 1 | | Descriptor: | METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | | Authors: | Mcluskey, K, Gibellini, F, Hunter, W.N. | | Deposit date: | 2009-04-21 | | Release date: | 2009-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development
Proc.Natl.Acad.Sci.USA, 105, 2008
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6HNC
 | | Trypanosoma brucei PTR1 in complex with cycloguanil | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-14 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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1TSL
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1TSM
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6HOW
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). | | Descriptor: | (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-18 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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6HNR
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | | Descriptor: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-17 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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5L42
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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5L4N
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-26 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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5JCX
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | | Deposit date: | 2016-04-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5JDI
 | | Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | | Descriptor: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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5K6A
 | | Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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4O1X
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4O1U
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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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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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3BM6
 | | AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid | | Descriptor: | 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid, Beta-lactamase | | Authors: | Tondi, D. | | Deposit date: | 2007-12-12 | | Release date: | 2009-02-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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