6ZRT
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | 分子名称: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease | 著者 | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | 登録日 | 2020-07-14 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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6ZRU
| Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | 分子名称: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | 著者 | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | 登録日 | 2020-07-14 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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5MC7
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7NTV
| Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | 分子名称: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-10 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.065 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT1
| Crystal structure of SARS CoV2 main protease in complex with FSP007 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NUK
| Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map) | 分子名称: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-12 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT2
| Crystal structure of SARS CoV2 main protease in complex with FSP006 | 分子名称: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.145 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT3
| Crystal structure of SARS CoV2 main protease in complex with FSCU015 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.325 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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6FBA
| Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 2,3-naphthalenediol | 分子名称: | Aspartate transcarbamoylase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Lunev, S, Bosch, S.S, Batista, F.A, Wang, C, Wrenger, C, Groves, M.R. | 登録日 | 2017-12-18 | 公開日 | 2018-02-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification of a non-competitive inhibitor of Plasmodium falciparum aspartate transcarbamoylase. Biochem. Biophys. Res. Commun., 497, 2018
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4BMW
| Crystal structure of the Streptomyces reticuli HbpS E78D, E81D double mutant | 分子名称: | EXTRACELLULAR HAEM-BINDING PROTEIN | 著者 | Wagener, S, Kursula, I, Wedderhoff, I, Groves, M.R, Ortiz de Orue Lucana, D. | 登録日 | 2013-05-11 | 公開日 | 2013-09-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Iron Binding at Specific Sites within the Octameric Hbps Protects Streptomycetes from Iron-Mediated Oxidative Stress. Plos One, 8, 2013
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5ILN
| Crystal structure of Aspartate Transcarbamoylase from Plasmodium falciparum (PfATC) with bound citrate | 分子名称: | Aspartate carbamoyltransferase, CITRATE ANION, GLYCEROL, ... | 著者 | Lunev, S, Bosch, S.S, Batista, F.D.A, Wrenger, C, Groves, M.R. | 登録日 | 2016-03-04 | 公開日 | 2017-03-29 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Crystal structure of truncated Aspartate Transcarbamoylase from Plasmodium falciparum To be published
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5ILQ
| Crystal structure of truncated unliganded Aspartate Transcarbamoylase from Plasmodium falciparum | 分子名称: | Aspartate carbamoyltransferase, GLYCEROL, SULFATE ION | 著者 | Lunev, S, Bosch, S.S, Batista, F.D.A, Wrenger, C, Groves, M.R. | 登録日 | 2016-03-04 | 公開日 | 2016-06-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Crystal structure of truncated aspartate transcarbamoylase from Plasmodium falciparum. Acta Crystallogr.,Sect.F, 72, 2016
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3FPW
| Crystal Structure of HbpS with bound iron | 分子名称: | Extracellular haem-binding protein, FE (III) ION, PHOSPHATE ION | 著者 | Ortiz de Orue Lucana, D, Bogel, G, Zou, P, Groves, M.R. | 登録日 | 2009-01-06 | 公開日 | 2009-01-20 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | The oligomeric assembly of the novel haem-degrading protein HbpS is essential for interaction with its cognate two-component sensor kinase J.Mol.Biol., 386, 2009
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3FPV
| Crystal Structure of HbpS | 分子名称: | Extracellular haem-binding protein, FE (III) ION | 著者 | Ortiz de Orue Lucana, D, Bogel, G, Zou, P, Groves, M.R. | 登録日 | 2009-01-06 | 公開日 | 2009-01-20 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The oligomeric assembly of the novel haem-degrading protein HbpS is essential for interaction with its cognate two-component sensor kinase J.Mol.Biol., 386, 2009
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3LCY
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1MHN
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8B3C
| Chalcone synthase from Hordeum vulgare complexed with CoA and eriodictyol | 分子名称: | (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, COENZYME A, Chalcone synthase 2 | 著者 | Zhang, L, Groves, M.R. | 登録日 | 2022-09-16 | 公開日 | 2023-09-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Engineering a Plant Polyketide Synthase for the Biosynthesis of Methylated Flavonoids. J.Agric.Food Chem., 72, 2024
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8C9T
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8C9V
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8C9S
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7ZP2
| Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum in complex with BDA-04 | 分子名称: | Aspartate carbamoyltransferase, SODIUM ION, SULFATE ION, ... | 著者 | Wang, C, Zhang, B, Groves, M.R. | 登録日 | 2022-04-26 | 公開日 | 2022-08-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.292 Å) | 主引用文献 | Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials. J.Am.Chem.Soc., 144, 2022
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7ZST
| Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum in complex with FLA-01 | 分子名称: | 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide, Aspartate carbamoyltransferase, GLYCEROL, ... | 著者 | Wang, C, Zhang, B, Groves, M.R. | 登録日 | 2022-05-08 | 公開日 | 2022-08-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Small-Molecule Allosteric Inhibitors of Pf ATC as Antimalarials. J.Am.Chem.Soc., 144, 2022
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8B35
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8B32
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5NFR
| Crystal structure of malate dehydrogenase from Plasmodium falciparum (PfMDH) | 分子名称: | CITRIC ACID, Malate dehydrogenase | 著者 | Lunev, S, Romero, A.R, Batista, F.A, Wrenger, C, Groves, M.R. | 登録日 | 2017-03-15 | 公開日 | 2018-01-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro. PLoS ONE, 13, 2018
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