3OB7
 
 | | Human Thymidylate Synthase R163K with Cys 195 covalently modified by Glutathione | | Descriptor: | GLUTATHIONE, PHOSPHATE ION, Thymidylate synthase | | Authors: | Gibson, L.M, Celeste, L.R, Lovelace, L.L, Lebioda, L. | | Deposit date: | 2010-08-06 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structures of human thymidylate synthase R163K with dUMP, FdUMP and glutathione show asymmetric ligand binding.
Acta Crystallogr.,Sect.D, 67, 2011
|
|
3QG2
 | | Plasmodium falciparum DHFR-TS qradruple mutant (N51I+C59R+S108N+I164L, V1/S) pyrimethamine complex | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Yuvaniyama, J, Taweechai, S, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2011-01-24 | | Release date: | 2011-06-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
|
|
3QGT
 | | Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Yuthavong, Y. | | Deposit date: | 2011-01-24 | | Release date: | 2011-06-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
|
|
3QJ7
 | | Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, SPERMINE, Thymidylate synthase | | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2011-01-28 | | Release date: | 2011-06-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition
To be Published
|
|
3UM8
 | | Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2011-11-12 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
|
|
3UM5
 | | Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Kamchonwongpaisan, S, Chitnumsub, P, Yuthavong, Y. | | Deposit date: | 2011-11-12 | | Release date: | 2012-07-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
|
|
3UM6
 | | Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2011-11-12 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
|
|
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
|
|
3V8H
 | |
4DP3
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH | | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
4DPH
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P65 and NADPH | | Descriptor: | 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine, BETA-MERCAPTOETHANOL, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
4DPD
 | | WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
4DQ1
 | | Thymidylate synthase from Staphylococcus aureus. | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Osipiuk, J, Holowicki, J, Jedrzejczak, R, Rubin, E, Guinn, K, Ioerger, T, Baker, D, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2012-02-14 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Thymidylate synthase from Staphylococcus aureus.
To be Published
|
|
4E28
 | | 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
|
|
4E5O
 | | Crystal structure of mouse thymidylate synthase in complex with dUMP | | Descriptor: | 1,4-BUTANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W, Sokolowska, M, Fraczyk, T, Ciesla, J, Rode, W. | | Deposit date: | 2012-03-14 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mouse thymidylate synthase does not show the inactive conformation, observed for the human enzyme
Struct Chem, 2016
|
|
4EB4
 | | Crystal structure of mouse thymidylate synthase in ternary complex with dUMP and Tomudex | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W.R, Wilk, P, Rode, W. | | Deposit date: | 2012-03-23 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of mouse thymidylate synthase in tertiary complex with dUMP and raltitrexed reveals N-terminus architecture and two different active site conformations.
Biomed Res Int, 2014, 2014
|
|
4ECK
 | | Crystal Structure of the Toxoplasma gondii TS-DHFR | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Sharma, H, Anderson, K.S. | | Deposit date: | 2012-03-26 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.516 Å) | | Cite: | First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling.
Biochemistry, 52, 2013
|
|
4EIN
 | | Crystal structure of mouse thymidylate synthase in binary complex with a substrate analogue and strong inhibitor, N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate | | Descriptor: | 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate), GLYCEROL, Thymidylate synthase | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W.R, Wilk, P, Kierdaszuk, B, Rode, W. | | Deposit date: | 2012-04-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of complexes of mouse thymidylate synthase
crystallized with N4-OH-dCMP alone or in the presence of
N5,10-methylenetetrahydrofolate
PTERIDINES, 2013
|
|
4EIL
 | | Crystal Structure of the loop truncated Toxoplasma gondii TS-DHFR | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Sharma, H. | | Deposit date: | 2012-04-05 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1971 Å) | | Cite: | First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling.
Biochemistry, 52, 2013
|
|
4EZ8
 | | Crystal structure of mouse thymidylate sythase in ternary complex with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate and the cofactor product, dihydrofolate | | Descriptor: | 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate), DIHYDROFOLIC ACID, GLYCEROL, ... | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W, Wilk, P, Kierdaszuk, B, Banaszak, K, Gorecka, K, Rode, W. | | Deposit date: | 2012-05-02 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal structures of complexes of mouse thymidylate synthase
crystallized with N4-OH-dCMP alone or in the presence of
N5,10-methylenetetrahydrofolate
Pteridines, 2013
|
|
4F2V
 | | Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165 | | Descriptor: | DI(HYDROXYETHYL)ETHER, DODECYL-ALPHA-D-MALTOSIDE, De novo designed serine hydrolase | | Authors: | Kuzin, A, Lew, S, Seetharaman, J, Maglaqui, M, Xiao, R, Kohan, E, Rajagopalan, S, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-05-08 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
|
|
4FGT
 | | 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
|
|
4FOG
 | | Crystal Structure of Mtb ThyA in Complex with 5-Fluoro-dUMP and 5-methyltetrahydrofolic acid | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, Thymidylate synthase | | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2012-06-20 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition
To be Published
|
|
4FOA
 | |
4FOX
 | | Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase | | Authors: | Reddy, M.C.M, Bruning, J.B, Sacchettini, J.C, Harshbarger, W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2012-06-21 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition
To be Published
|
|
