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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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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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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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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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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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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7ALE
| Crystal structure of human PAICS in complex with inhibitor 69 | 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, 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide, Multifunctional protein ADE2 | Authors: | Skerlova, J, Marttila, P, Unterlass, J, Jemth, A.-S, Henriksson, M, Wakchaure, P, Grube, M, Warpman Berglund, U, Homan, E, Helleday, T, Stenmark, P. | Deposit date: | 2020-10-06 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Cellular and biochemical validation of a potent PAICS inhibitor To Be Published
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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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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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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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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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7B67
| Structure of NUDT15 V18_V19insGV Mutant in complex with TH7755 | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15, ... | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-07 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity. J.Biol.Chem., 296, 2021
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7B65
| Structure of NUDT15 R139C Mutant in complex with TH7755 | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, Nucleotide triphosphate diphosphatase NUDT15 | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-07 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity. J.Biol.Chem., 296, 2021
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7B63
| Structure of NUDT15 in complex with TH7755 | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, MAGNESIUM ION, Probable 8-oxo-dGTP diphosphatase NUDT15 | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-07 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity. J.Biol.Chem., 296, 2021
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7B64
| Structure of NUDT15 V18I Mutant in complex with TH7755 | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, Nucleotide triphosphate diphosphatase NUDT15 | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-07 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity. J.Biol.Chem., 296, 2021
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7B66
| Structure of NUDT15 R139H Mutant in complex with TH7755 | Descriptor: | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one, Nucleotide triphosphate diphosphatase NUDT15 | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-07 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity. J.Biol.Chem., 296, 2021
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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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3BYZ
| 2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors | Descriptor: | (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, J, Jordan, S.R, Li, V. | Deposit date: | 2008-01-16 | Release date: | 2008-02-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | 2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice. J.Med.Chem., 51, 2008
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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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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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