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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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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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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7PZ1
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | | Authors: | Scaletti, E.R, Helleday, T, Stenmark, P. | | Deposit date: | 2021-10-11 | | Release date: | 2022-11-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
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5TC4
 | | Crystal structure of human mitochondrial methylenetetrahydrofolate dehydrogenase-cyclohydrolase (MTHFD2) in complex with LY345899 and cofactors | | Descriptor: | 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Gustafsson, R, Jemth, A.-S, Gustafsson Sheppard, N, Farnegardh, K, Loseva, O, Wiita, E, Bonagas, N, Dahllund, L, Llona-Minguez, S, Haggblad, M, Henriksson, M, Andersson, Y, Homan, E, Helleday, T, Stenmark, P. | | Deposit date: | 2016-09-14 | | Release date: | 2016-12-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal Structure of the Emerging Cancer Target MTHFD2 in Complex with a Substrate-Based Inhibitor.
Cancer Res., 77, 2017
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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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5LPG
 | | Structure of NUDT15 in complex with 6-thio-GMP | | Descriptor: | MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Masuyer, G, Carter, M, Rehling, D, Stenmark, P, Helleday, T, Jemth, A.-S, Valerie, N.C.K, Homan, E, Herr, P, Bevc, L, Page, B.D.G, Hagenkort, A. | | Deposit date: | 2016-08-12 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | NUDT15 Hydrolyzes 6-Thio-DeoxyGTP to Mediate the Anticancer Efficacy of 6-Thioguanine.
Cancer Res., 76, 2016
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5HZX
 | | Crystal structure of zebrafish MTH1 in complex with TH588 | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Narwal, M, Gustafsson, R, Brautigam, L, Pudelko, L, Jemth, A.-S, Gad, H, Karsten, S, Carreras-Puigvert, J, Homan, E, Berndt, C, Berglund, U.W, Helleday, T, Stenmark, P. | | Deposit date: | 2016-02-03 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Hypoxic Signaling and the Cellular Redox Tumor Environment Determine Sensitivity to MTH1 Inhibition.
Cancer Res., 76, 2016
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5BON
 | | Crystal structure of human Nudt15 (MTH2) | | Descriptor: | MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15 | | Authors: | Carter, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2015-05-27 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Crystal structure, biochemical and cellular activities demonstrate separate functions of MTH1 and MTH2.
Nat Commun, 6, 2015
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3CC6
 | | Crystal structure of kinase domain of protein tyrosine kinase 2 beta (PTK2B) | | Descriptor: | GLYCEROL, MAGNESIUM ION, Protein tyrosine kinase 2 beta | | Authors: | Busam, R.D, Lehtio, L, Karlberg, T, Arrowsmith, C.H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Weigelt, J, Welin, M, Berglund, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-25 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of Protein Tyrosine Kinase 2 Beta (PTK2B) Kinase domain.
To be Published
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6QVG
 | | Human SHMT2 in complex with lometrexol | | Descriptor: | 5,10-DIDEAZATETRAHYDROFOLIC ACID, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P. | | Deposit date: | 2019-03-01 | | Release date: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
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6QVL
 | | Human SHMT2 in complex with pemetrexed | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P. | | Deposit date: | 2019-03-03 | | Release date: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs.
Febs Lett., 593, 2019
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3C49
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948 | | Descriptor: | 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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6YB8
 | | Human octameric PAICS in complex with CAIR and SAICAR | | Descriptor: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, ... | | Authors: | Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P. | | Deposit date: | 2020-03-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
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6YB9
 | | Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium | | Descriptor: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P. | | Deposit date: | 2020-03-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
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6G40
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH9525 | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, N-glycosylase/DNA lyase, ... | | Authors: | Masuyer, G, Helleday, T, Stenmark, P. | | Deposit date: | 2018-03-26 | | Release date: | 2019-04-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
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6G3X
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6G3Y
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675 | | Descriptor: | 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide, ACETATE ION, N-glycosylase/DNA lyase, ... | | Authors: | Masuyer, G, Helleday, T, Stenmark, P. | | Deposit date: | 2018-03-26 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation.
Science, 362, 2018
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6ETJ
 | | HUMAN PFKFB3 IN COMPLEX WITH KAN0438241 | | Descriptor: | 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | Authors: | Gustafsson, N.M.S, Lundback, T, Farnegardh, K, Groth, P, Wiitta, E, Jonsson, M, Hallberg, K, Pennisi, R, Huguet Ninou, A, Martinsson, J, Norstrom, C, Schultz, J, Andersson, M, Markova, N, Marttila, P, Norin, M, Olin, T, Helleday, T. | | Deposit date: | 2017-10-26 | | Release date: | 2018-11-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination.
Nat Commun, 9, 2018
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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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3ZR0
 | | Crystal structure of human MTH1 in complex with 8-oxo-dGMP | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, SULFATE ION | | Authors: | Svensson, L.M, Jemth, A, Desroses, M, Loseva, O, Helleday, T, Hogbom, M, Stenmark, P. | | Deposit date: | 2011-06-13 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of Human Mth1 and the 8-Oxo-Dgmp Product Complex.
FEBS Lett., 585, 2011
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3ZR1
 | | Crystal structure of human MTH1 | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, SULFATE ION | | Authors: | Svensson, L.M, Jemth, A, Desroses, M, Loseva, O, Helleday, T, Hogbom, M, Stenmark, P. | | Deposit date: | 2011-06-13 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Human Mth1 and the 8-Oxo-Dgmp Product Complex.
FEBS Lett., 585, 2011
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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: | 2024-06-19 | | 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: | 2024-06-19 | | 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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