6EHH
 
 | | Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gustafsson, R, Narwal, M, Jemth, A.-S, Almlof, I, Warpman Berglund, U, Helleday, T, Stenmark, P. | | Deposit date: | 2017-09-13 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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5NGS
 | | Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine | | Descriptor: | 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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5NGR
 | | Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 8-methylsulfanyl-7~{H}-purin-6-amine, SULFATE ION | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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5NGT
 | | Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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4N1U
 | | Structure of human MTH1 in complex with TH588 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION | | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | | Deposit date: | 2013-10-04 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
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4N1T
 | | Structure of human MTH1 in complex with TH287 | | Descriptor: | 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | | Deposit date: | 2013-10-04 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
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7AOP
 | | Structure of NUDT15 in complex with inhibitor TH8321 | | Descriptor: | 2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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7AOM
 | | Structure of NUDT15 in complex with Ganciclovir triphosphate | | Descriptor: | Ganciclovir triphosphate, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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5NWH
 | | Potent inhibitors of NUDT5 silence hormone signaling in breast cancer | | Descriptor: | 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione, ADP-sugar pyrophosphatase | | Authors: | Carter, M, Stenmark, P. | | Deposit date: | 2017-05-06 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells.
Nat Commun, 9, 2018
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5OTN
 | | Crystal structure of zebrafish MTH1 in complex with O6-methyl-dGMP | | Descriptor: | 1,2-ETHANEDIOL, 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE, CALCIUM ION, ... | | Authors: | Gustafsson, R, Henriksson, L, Jemth, A.-S, Brautigam, L, Carreras Puigvert, J, Homan, E, Warpman Berglund, U, Helleday, T, Stenmark, P. | | Deposit date: | 2017-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | MutT homologue 1 (MTH1) catalyzes the hydrolysis of mutagenic O6-methyl-dGTP.
Nucleic Acids Res., 46, 2018
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5OTM
 | | Crystal structure of human MTH1 in complex with O6-methyl-dGMP | | Descriptor: | 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | Authors: | Gustafsson, R, Henriksson, L, Jemth, A.-S, Brautigam, L, Carreras Puigvert, J, Homan, E, Warpman Berglund, U, Helleday, T, Stenmark, P. | | Deposit date: | 2017-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | MutT homologue 1 (MTH1) catalyzes the hydrolysis of mutagenic O6-methyl-dGTP.
Nucleic Acids Res., 46, 2018
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6RLW
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6S4A
 | | Structure of human MTHFD2 in complex with TH9028 | | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6S4F
 | | Structure of human MTHFD2 in complex with TH9619 | | Descriptor: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6S4E
 | | Structure of human MTHFD2 in complex with TH7299 | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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6T5J
 | | Structure of NUDT15 in complex with inhibitor TH1760 | | Descriptor: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P. | | Deposit date: | 2019-10-16 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
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5MZF
 | | Crystal structure of dog MTH1 protein | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Narwal, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2017-01-31 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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5MZG
 | | Crystal structure of mouse MTH1 in complex with TH588 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION, ... | | Authors: | Narwal, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2017-01-31 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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5MZE
 | | Crystal structure of mouse MTH1 with 8-oxo-dGTP | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, COPPER (II) ION, ... | | Authors: | Narwal, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2017-01-31 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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5NQR
 | | Potent inhibitors of NUDT5 silence hormone signaling in breast cancer | | Descriptor: | 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione, ADP-sugar pyrophosphatase | | Authors: | Carter, M, Stenmark, P. | | Deposit date: | 2017-04-21 | | Release date: | 2018-01-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells.
Nat Commun, 9, 2018
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