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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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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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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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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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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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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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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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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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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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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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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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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6FL4
| A. thaliana NUDT1 in complex with 8-oxo-dGTP | Descriptor: | 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nudix hydrolase 1 | Authors: | Jemth, A.S, Scaletti-Hutchinson, E, Carter, M, Helleday, T, Stenmark, P. | Deposit date: | 2018-01-25 | Release date: | 2019-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure and Substrate Specificity of the 8-oxo-dGTP Hydrolase NUDT1 from Arabidopsis thaliana. Biochemistry, 58, 2019
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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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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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7U9S
| Crystal structure of human D-amino acid oxidase in complex with inhibitor | Descriptor: | 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Skene, R.J, Bell, J.A. | Deposit date: | 2022-03-11 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
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7U9U
| Crystal structure of human D-amino acid oxidase in complex with inhibitor | Descriptor: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | Authors: | Skene, R.J, Bell, J.A. | Deposit date: | 2022-03-11 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
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6RLW
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3FHB
| Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor 3-aminobenzoic acid | Descriptor: | 3-AMINOBENZOIC ACID, Poly [ADP-ribose] polymerase 3 | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Johansson, I, Kotenyova, T, Moche, M, Nordlund, P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Schueler, H, Stenmark, P, Sundstrom, M, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Holmberg-Schiavone, L, Structural Genomics Consortium (SGC) | Deposit date: | 2008-12-09 | Release date: | 2009-01-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3. J.Med.Chem., 52, 2009
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6SQZ
| Mouse dCTPase in complex with dCMPNPP | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, MAGNESIUM ION, dCTP pyrophosphatase 1 | Authors: | Scaletti, E.R, Claesson, M, Helleday, H, Jemth, A.S, Stenmark, P. | Deposit date: | 2019-09-04 | Release date: | 2020-01-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The First Structure of an Active Mammalian dCTPase and its Complexes With Substrate Analogs and Products. J.Mol.Biol., 432, 2020
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6SQY
| Mouse dCTPase in complex with dCMP | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, dCTP pyrophosphatase 1 | Authors: | Scaletti, E.R, Claesson, M, Helleday, H, Jemth, A.S, Stenmark, P. | Deposit date: | 2019-09-04 | Release date: | 2020-01-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The First Structure of an Active Mammalian dCTPase and its Complexes With Substrate Analogs and Products. J.Mol.Biol., 432, 2020
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