3BZ0
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![BU of 3bz0 by Molmil](/molmil-images/mine/3bz0) | Lactobacillus Casei Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Cancian, L, Costi, M.P, Ferrari, S, Luciani, R, Mangani, S. | Deposit date: | 2008-01-17 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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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3UWL
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![BU of 3uwl by Molmil](/molmil-images/mine/3uwl) | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | Descriptor: | 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, ... | Authors: | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | Deposit date: | 2011-12-02 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism. Acta Crystallogr.,Sect.D, 68, 2012
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1JG0
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![BU of 1jg0 by Molmil](/molmil-images/mine/1jg0) | Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N,O-DIDANSYL-L-TYROSINE, thymidylate synthase | Authors: | Fritz, T.A, Tondi, D, Finer-Moore, J.S, Costi, M.P, Stroud, R.M. | Deposit date: | 2001-06-22 | Release date: | 2002-02-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase. Chem.Biol., 8, 2001
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2AAZ
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![BU of 2aaz by Molmil](/molmil-images/mine/2aaz) | Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | Deposit date: | 2005-07-14 | Release date: | 2005-12-06 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | 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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3N5E
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![BU of 3n5e by Molmil](/molmil-images/mine/3n5e) | Crystal Structure of human thymidylate synthase bound to a peptide inhibitor | Descriptor: | SULFATE ION, Synthetic peptide LR, Thymidylate synthase | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2010-05-25 | Release date: | 2011-06-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | 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
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![BU of 3n5g by Molmil](/molmil-images/mine/3n5g) | Crystal Structure of histidine-tagged human thymidylate synthase | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2010-05-25 | Release date: | 2011-06-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | 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
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![BU of 3ik1 by Molmil](/molmil-images/mine/3ik1) | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 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
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![BU of 3ijz by Molmil](/molmil-images/mine/3ijz) | Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 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
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![BU of 3ik0 by Molmil](/molmil-images/mine/3ik0) | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide, Thymidylate synthase | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | Deposit date: | 2009-08-05 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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6Q35
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![BU of 6q35 by Molmil](/molmil-images/mine/6q35) | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-12-03 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 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
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![BU of 6q30 by Molmil](/molmil-images/mine/6q30) | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | Descriptor: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-12-03 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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
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![BU of 6q2y by Molmil](/molmil-images/mine/6q2y) | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Metallo-beta-lactamase type 2, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-12-03 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6IBS
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![BU of 6ibs by Molmil](/molmil-images/mine/6ibs) | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 | Descriptor: | CALCIUM ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-11-30 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | 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
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![BU of 6ibv by Molmil](/molmil-images/mine/6ibv) | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-11-30 | Release date: | 2019-05-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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4LRR
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![BU of 4lrr by Molmil](/molmil-images/mine/4lrr) | Ternary complex between E. coli thymidylate synthase, dUMP, and F9 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate, SULFATE ION, ... | Authors: | Mangani, S, Pozzi, C, Ferrari, S, Costi, M.P. | Deposit date: | 2013-07-20 | Release date: | 2013-11-06 | Last modified: | 2013-12-11 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | 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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1XGI
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![BU of 1xgi by Molmil](/molmil-images/mine/1xgi) | AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid | Descriptor: | 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | Deposit date: | 2004-09-17 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | 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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1XGJ
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![BU of 1xgj by Molmil](/molmil-images/mine/1xgj) | AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | Descriptor: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | Deposit date: | 2004-09-17 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | 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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2A9W
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![BU of 2a9w by Molmil](/molmil-images/mine/2a9w) | E. coli TS complexed with dUMP and inhibitor GA9 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-BROMOPHENOL, 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE, ... | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | Deposit date: | 2005-07-12 | Release date: | 2005-10-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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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6TGD
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![BU of 6tgd by Molmil](/molmil-images/mine/6tgd) | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | Descriptor: | 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, ... | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2019-11-15 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | 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
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![BU of 6tgi by Molmil](/molmil-images/mine/6tgi) | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2019-11-15 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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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2YHU
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![BU of 2yhu by Molmil](/molmil-images/mine/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
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![BU of 2yhi by Molmil](/molmil-images/mine/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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3C0A
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![BU of 3c0a by Molmil](/molmil-images/mine/3c0a) | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | Deposit date: | 2008-01-19 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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
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![BU of 3bnz by Molmil](/molmil-images/mine/3bnz) | Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, PHOSPHATE ION, ... | Authors: | Leone, R, Cancian, L, Luciani, R, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2007-12-15 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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
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![BU of 3byx by Molmil](/molmil-images/mine/3byx) | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | Deposit date: | 2008-01-16 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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