6S4A
| Structure of human MTHFD2 in complex with TH9028 | 分子名称: | (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, ... | 著者 | 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. | 登録日 | 2019-06-27 | 公開日 | 2021-07-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 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 | 分子名称: | (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, ... | 著者 | 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. | 登録日 | 2019-06-27 | 公開日 | 2021-07-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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 | 分子名称: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | 著者 | 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. | 登録日 | 2019-06-27 | 公開日 | 2021-07-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress. Nat Cancer, 3, 2022
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4N1U
| Structure of human MTH1 in complex with TH588 | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION | 著者 | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | 登録日 | 2013-10-04 | 公開日 | 2014-04-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 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 | 分子名称: | 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | 著者 | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | 登録日 | 2013-10-04 | 公開日 | 2014-04-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool. Nature, 508, 2014
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5I9K
| The structure of microsomal glutathione transferase 1 | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GLUTATHIONE, Microsomal glutathione S-transferase 1, ... | 著者 | Kuang, Q, Purhonen, P, Jegerschold, C, Morgenstern, R, Hebert, H. | 登録日 | 2016-02-20 | 公開日 | 2017-07-12 | 最終更新日 | 2017-08-23 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (3.5 Å) | 主引用文献 | Dead-end complex, lipid interactions and catalytic mechanism of microsomal glutathione transferase 1, an electron crystallography and mutagenesis investigation. Sci Rep, 7, 2017
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5IA9
| The structure of microsomal glutathione transferase 1 in complex with Meisenheimer complex | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE, Microsomal glutathione S-transferase 1, ... | 著者 | Kuang, Q, Purhonen, P, Jegerschold, C, Morgenstern, R, Hebert, H. | 登録日 | 2016-02-21 | 公開日 | 2017-07-12 | 最終更新日 | 2017-08-23 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (3.5 Å) | 主引用文献 | Dead-end complex, lipid interactions and catalytic mechanism of microsomal glutathione transferase 1, an electron crystallography and mutagenesis investigation. Sci Rep, 7, 2017
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7P2W
| E.coli GyrB24 with inhibitor LMD92 (EBL2682) | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | 著者 | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | 登録日 | 2021-07-06 | 公開日 | 2022-07-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7P2M
| E.coli GyrB24 with inhibitor LMD43 (EBL2560) | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | 著者 | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | 登録日 | 2021-07-06 | 公開日 | 2022-07-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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6ET4
| HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | 分子名称: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, ACETIC ACID, CHLORIDE ION, ... | 著者 | Hakansson, M, Walse, B, Gustavsson, A.-L, Lain, S. | 登録日 | 2017-10-25 | 公開日 | 2018-03-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage. Nat Commun, 9, 2018
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7PTF
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2021-09-27 | 公開日 | 2022-10-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PTG
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2021-09-27 | 公開日 | 2022-10-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PQI
| Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin | 分子名称: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2021-09-17 | 公開日 | 2022-09-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PQM
| Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888 | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2021-09-17 | 公開日 | 2022-09-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7PQL
| Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2021-09-17 | 公開日 | 2022-09-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7QYN
| Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-01-28 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R02
| Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide | 分子名称: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-01 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R4E
| RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-08 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.00001168 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R2F
| Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-04 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R3C
| VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-07 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.40000415 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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7R0A
| Structure of sarin phosphonylated acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | 分子名称: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | 登録日 | 2022-02-01 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry, 28, 2022
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8BN6
| Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | 著者 | Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | 登録日 | 2022-11-12 | 公開日 | 2023-03-29 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus . J.Med.Chem., 66, 2023
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