2AAZ
 
 | | Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | 著者 | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | 登録日 | 2005-07-14 | | 公開日 | 2005-12-06 | | 最終更新日 | 2018-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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1JG0
 | | Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N,O-DIDANSYL-L-TYROSINE, thymidylate synthase | | 著者 | Fritz, T.A, Tondi, D, Finer-Moore, J.S, Costi, M.P, Stroud, R.M. | | 登録日 | 2001-06-22 | | 公開日 | 2002-02-08 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase.
Chem.Biol., 8, 2001
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3UWL
 | | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | | 分子名称: | 1,2-ETHANEDIOL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | 著者 | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | | 登録日 | 2011-12-02 | | 公開日 | 2012-08-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism.
Acta Crystallogr.,Sect.D, 68, 2012
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1GA9
 | | CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID) | | 分子名称: | 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ... | | 著者 | Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K. | | 登録日 | 2000-11-29 | | 公開日 | 2001-07-25 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase.
Chem.Biol., 8, 2001
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2I72
 | | AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid | | 分子名称: | Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | | 著者 | Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P. | | 登録日 | 2006-08-30 | | 公開日 | 2007-09-11 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
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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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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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2YHU
 | | Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | | 分子名称: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | 登録日 | 2011-05-06 | | 公開日 | 2012-05-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.01 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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2YHI
 | | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | | 分子名称: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | 著者 | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | | 登録日 | 2011-05-03 | | 公開日 | 2012-05-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 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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2A9W
 | | E. coli TS complexed with dUMP and inhibitor GA9 | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-BROMOPHENOL, 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE, ... | | 著者 | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | 登録日 | 2005-07-12 | | 公開日 | 2005-10-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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6IBS
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 | | 分子名称: | CALCIUM ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-11-30 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.37 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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6IBV
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-11-30 | | 公開日 | 2019-05-15 | | 最終更新日 | 2019-10-30 | | 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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3N5E
 | | Crystal Structure of human thymidylate synthase bound to a peptide inhibitor | | 分子名称: | SULFATE ION, Synthetic peptide LR, Thymidylate synthase | | 著者 | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | 登録日 | 2010-05-25 | | 公開日 | 2011-06-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3N5G
 | | Crystal Structure of histidine-tagged human thymidylate synthase | | 分子名称: | SULFATE ION, Thymidylate synthase | | 著者 | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | 登録日 | 2010-05-25 | | 公開日 | 2011-06-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3IK1
 | | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, Thymidylate synthase | | 著者 | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | 登録日 | 2009-08-05 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3IJZ
 | | Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | 著者 | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | 登録日 | 2009-08-05 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3IK0
 | | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1 | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide, Thymidylate synthase | | 著者 | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | 登録日 | 2009-08-05 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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1XGJ
 | | AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | | 分子名称: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | | 著者 | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | | 登録日 | 2004-09-17 | | 公開日 | 2005-05-03 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture.
J.Am.Chem.Soc., 127, 2005
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1XGI
 | | AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid | | 分子名称: | 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | | 著者 | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | | 登録日 | 2004-09-17 | | 公開日 | 2005-05-03 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture.
J.Am.Chem.Soc., 127, 2005
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4CVY
 | | Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron. | | 分子名称: | DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION | | 著者 | Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
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4E28
 | | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | | 分子名称: | 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, ... | | 著者 | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | | 登録日 | 2012-03-07 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.302 Å) | | 主引用文献 | 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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3C0A
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | 著者 | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | 登録日 | 2008-01-19 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BYX
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | 著者 | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | 登録日 | 2008-01-16 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BNZ
 | | Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, PHOSPHATE ION, ... | | 著者 | Leone, R, Cancian, L, Luciani, R, Ferrari, S, Costi, M.P, Mangani, S. | | 登録日 | 2007-12-15 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3C06
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1 | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | 著者 | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | 登録日 | 2008-01-18 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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