1JTU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jtu by Molmil](/molmil-images/mine/1jtu) | E. coli Thymidylate Synthase in a Complex with dUMP and LY338913, A Polyglutamylated Pyrrolo(2,3-d)pyrimidine-based Antifolate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMIN O)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID, THYMIDYLATE SYNTHASE | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | Deposit date: | 2001-08-22 | Release date: | 2001-09-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases. J.Mol.Biol., 313, 2001
|
|
1JU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ju6 by Molmil](/molmil-images/mine/1ju6) | Human Thymidylate Synthase Complex with dUMP and LY231514, A Pyrrolo(2,3-d)pyrimidine-based Antifolate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, PHOSPHATE ION, ... | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | Deposit date: | 2001-08-23 | Release date: | 2001-09-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases. J.Mol.Biol., 313, 2001
|
|
4G2O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2o by Molmil](/molmil-images/mine/4g2o) | |
4G6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g6w by Molmil](/molmil-images/mine/4g6w) | Human Thymidylate Synthase M190K with bound 4-Bromobenzene-1,2,3-triol | Descriptor: | 4-bromobenzene-1,2,3-triol, SULFATE ION, Thymidylate synthase | Authors: | Celeste, L.R, Lebioda, L. | Deposit date: | 2012-07-19 | Release date: | 2013-07-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin To be Published, 2012
|
|
4DQ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dq1 by Molmil](/molmil-images/mine/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
|
|
4GEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gev by Molmil](/molmil-images/mine/4gev) | E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-deoxy-5'-uridylic acid, Thymidylate synthase | Authors: | Newby, Z, Lee, T.T, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2012-08-02 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A remote mutation affects the hydride transfer by disrupting concerted protein motions in thymidylate synthase. J.Am.Chem.Soc., 134, 2012
|
|
4EZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez8 by Molmil](/molmil-images/mine/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
|
|
4FOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fog by Molmil](/molmil-images/mine/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
|
|
4FQS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fqs by Molmil](/molmil-images/mine/4fqs) | Crystal Structure of Mycobacterium tuberculosis ThyA in complex with UMP and Pemetrexed | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C. | Deposit date: | 2012-06-25 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4foa by Molmil](/molmil-images/mine/4foa) | |
4E5O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e5o by Molmil](/molmil-images/mine/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
|
|
4H0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h0u by Molmil](/molmil-images/mine/4h0u) | |
4GYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gyh by Molmil](/molmil-images/mine/4gyh) | |
4EIN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ein by Molmil](/molmil-images/mine/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
|
|
4F2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f2v by Molmil](/molmil-images/mine/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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fgt by Molmil](/molmil-images/mine/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
|
|
4H0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h0r by Molmil](/molmil-images/mine/4h0r) | |
4H1I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h1i by Molmil](/molmil-images/mine/4h1i) | |
4EB4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eb4 by Molmil](/molmil-images/mine/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
|
|
4FOX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fox by Molmil](/molmil-images/mine/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
|
|
4GD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gd7 by Molmil](/molmil-images/mine/4gd7) | Wild-Type Human Thymidylate Synthase with bound Purpurogallin | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, SULFATE ION, ... | Authors: | Celeste, L.R, Lebioda, L. | Deposit date: | 2012-07-31 | Release date: | 2013-07-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin To be published, 2012
|
|
1TSX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tsx by Molmil](/molmil-images/mine/1tsx) | THYMIDYLATE SYNTHASE R179E MUTANT | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Finer-Moore, J, Stroud, R.M. | Deposit date: | 1995-12-05 | Release date: | 1996-03-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Contribution of a salt bridge to binding affinity and dUMP orientation to catalytic rate: mutation of a substrate-binding arginine in thymidylate synthase. Protein Eng., 9, 1996
|
|
1TVU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tvu by Molmil](/molmil-images/mine/1tvu) | |
1TSN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tsn by Molmil](/molmil-images/mine/1tsn) | THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH FDUMP AND METHYLENETETRAHYDROFOLATE | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, PHOSPHATE ION, ... | Authors: | Hyatt, D.C, Maley, F, Montfort, W.R. | Deposit date: | 1996-12-02 | Release date: | 1997-07-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of strain in a stereospecific catalytic mechanism: crystal structures of Escherichia coli thymidylate synthase bound to FdUMP and methylenetetrahydrofolate. Biochemistry, 36, 1997
|
|
1TVV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tvv by Molmil](/molmil-images/mine/1tvv) | |