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2AAZ
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BU of 2aaz by Molmil
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
1JG0
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BU of 1jg0 by Molmil
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
3UWL
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BU of 3uwl by Molmil
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
1GA9
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BU of 1ga9 by Molmil
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID)
Descriptor: 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ...
Authors:Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K.
Deposit date:2000-11-29
Release date:2001-07-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase.
Chem.Biol., 8, 2001
2YHU
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BU of 2yhu by Molmil
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
2YHI
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BU of 2yhi by Molmil
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
2I72
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BU of 2i72 by Molmil
AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid
Descriptor: Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID
Authors:Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P.
Deposit date:2006-08-30
Release date:2007-09-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
2A9W
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BU of 2a9w by Molmil
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
3N5E
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BU of 3n5e by Molmil
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
3N5G
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BU of 3n5g by Molmil
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
3IK1
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BU of 3ik1 by Molmil
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
3IJZ
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BU of 3ijz by Molmil
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
3IK0
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BU of 3ik0 by Molmil
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
1XGJ
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BU of 1xgj by Molmil
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
1XGI
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BU of 1xgi by Molmil
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
4CVY
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BU of 4cvy by Molmil
Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron.
Descriptor: DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION
Authors: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.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
4E28
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BU of 4e28 by Molmil
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
6TGD
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BU of 6tgd by Molmil
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
6TGI
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BU of 6tgi by Molmil
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
3C0A
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BU of 3c0a by Molmil
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
3BYX
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BU of 3byx by Molmil
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
3BNZ
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BU of 3bnz by Molmil
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
3C06
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BU of 3c06 by Molmil
Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1
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:2008-01-18
Release date:2009-01-20
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
3BZ0
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BU of 3bz0 by Molmil
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
4FGT
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BU of 4fgt by Molmil
Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive conformation of the enzyme.
Descriptor: CG peptide, SULFATE ION, Thymidylate synthase
Authors:Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P.
Deposit date:2012-06-04
Release date:2013-03-06
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Alanine mutants of the interface residues of human thymidylate synthase decode key features of the binding mode of allosteric anticancer peptides.
J.Med.Chem., 58, 2015

 

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