6DMK
| A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DMH
| A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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7MLK
| Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | Deposit date: | 2021-04-28 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity To Be Published
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6DMI
| A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DML
| A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DMG
| A multiconformer ligand model of EK6 bound to ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DMJ
| A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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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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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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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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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: | 2024-06-19 | 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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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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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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6QVO
| Crystal structure of human MTH1 in complex with N6-methyl-dAMP | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE, ... | Authors: | Scaletti, E, Vallin, K.S, Brautigam, L, Sarno, A, Warpman Berglund, U, Helleday, T, Stenmark, P, Jemth, A.S. | Deposit date: | 2019-03-04 | Release date: | 2020-03-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | MutT homologue 1 (MTH1) removes N6-methyl-dATP from the dNTP pool. 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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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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6G3X
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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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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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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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