6TGD
 
 | | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | | 分子名称: | 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione, CALCIUM ION, Metallo-beta-lactamase NDM-1, ... | | 著者 | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2019-11-15 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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6TGI
 | | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | | 分子名称: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | | 著者 | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2019-11-15 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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4LRR
 | | Ternary complex between E. coli thymidylate synthase, dUMP, and F9 | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate, SULFATE ION, ... | | 著者 | Mangani, S, Pozzi, C, Ferrari, S, Costi, M.P. | | 登録日 | 2013-07-20 | | 公開日 | 2013-11-06 | | 最終更新日 | 2013-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | 2'-Deoxyuridine 5'-Monophosphate Substrate Displacement in Thymidylate Synthase through 6-Hydroxy-2H-naphtho[1,8-bc]furan-2-one Derivatives.
J.Med.Chem., 56, 2013
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6Q35
 | | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-12-03 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6Q2Y
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3 | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-12-03 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6Q30
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | | 分子名称: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-12-03 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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4WCD
 | | Trypanosoma brucei PTR1 in complex with inhibitor 10 | | 分子名称: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ... | | 著者 | Mangani, S, Di Pisa, F, Pozzi, C. | | 登録日 | 2014-09-04 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | 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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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | 分子名称: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | 著者 | Mangani, S, Di Pisa, F, Pozzi, C. | | 登録日 | 2014-09-04 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | 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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1TSL
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1TSM
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8OF2
 | | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | | 登録日 | 2023-03-13 | | 公開日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents.
Eur.J.Med.Chem., 264, 2023
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6ZXO
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7OPJ
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with pyrimethamine | | 分子名称: | 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ACETATE ION, GLYCEROL, ... | | 著者 | Tassone, G, Landi, G, Pozzi, C, Mangani, S. | | 登録日 | 2021-05-31 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase.
Pharmaceuticals, 14, 2021
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3H4V
 | | Selective screening and design to identify inhibitors of leishmania major pteridine reductase 1 | | 分子名称: | METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | | 著者 | Mcluskey, K, Gibellini, F, Hunter, W.N. | | 登録日 | 2009-04-21 | | 公開日 | 2009-05-05 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development
Proc.Natl.Acad.Sci.USA, 105, 2008
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2QHX
 | | Structure of Pteridine Reductase from Leishmania major complexed with a ligand | | 分子名称: | IODIDE ION, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Gibellini, F, Mcluskey, K, Tulloch, L, Hunter, W.N. | | 登録日 | 2007-07-03 | | 公開日 | 2007-12-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2R9W
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | 分子名称: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Babaoglu, K, Shoichet, B.K. | | 登録日 | 2007-09-13 | | 公開日 | 2008-04-15 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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2PU2
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | 分子名称: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | | 著者 | Babaoglu, K, Shoichet, B.K. | | 登録日 | 2007-05-08 | | 公開日 | 2008-04-15 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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2PU4
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2R9X
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | 分子名称: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | 著者 | Babaoglu, K, Shoichet, B.K. | | 登録日 | 2007-09-13 | | 公開日 | 2008-04-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | 分子名称: | 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 | | 著者 | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | 登録日 | 2019-06-07 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6HNR
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | | 分子名称: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | | 著者 | Landi, G, Pozzi, C, Mangani, S. | | 登録日 | 2018-09-17 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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6TBX
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor | | 分子名称: | 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol, ACETATE ION, GLYCEROL, ... | | 著者 | Landi, G, Tassone, G, Pozzi, C, Mangani, S. | | 登録日 | 2019-11-04 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor.
Acta Crystallogr D Struct Biol, 76, 2020
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6HNC
 | | Trypanosoma brucei PTR1 in complex with cycloguanil | | 分子名称: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Landi, G, Pozzi, C, Mangani, S. | | 登録日 | 2018-09-14 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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6HOW
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). | | 分子名称: | (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 | | 著者 | Landi, G, Pozzi, C, Mangani, S. | | 登録日 | 2018-09-18 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | 分子名称: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | 著者 | Landi, G, Pozzi, C, Mangani, S. | | 登録日 | 2019-06-07 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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