6ZRT
 
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir | | Descriptor: | (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 | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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 | | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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) | | Descriptor: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-10 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.065 Å) | | Cite: | 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 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | 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) | | Descriptor: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-12 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | 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 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.325 Å) | | Cite: | 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 | | Descriptor: | Aspartate transcarbamoylase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Lunev, S, Bosch, S.S, Batista, F.A, Wang, C, Wrenger, C, Groves, M.R. | | Deposit date: | 2017-12-18 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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 | | Descriptor: | EXTRACELLULAR HAEM-BINDING PROTEIN | | Authors: | Wagener, S, Kursula, I, Wedderhoff, I, Groves, M.R, Ortiz de Orue Lucana, D. | | Deposit date: | 2013-05-11 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 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 | | Descriptor: | Aspartate carbamoyltransferase, CITRATE ANION, GLYCEROL, ... | | Authors: | Lunev, S, Bosch, S.S, Batista, F.D.A, Wrenger, C, Groves, M.R. | | Deposit date: | 2016-03-04 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 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 | | Descriptor: | Aspartate carbamoyltransferase, GLYCEROL, SULFATE ION | | Authors: | Lunev, S, Bosch, S.S, Batista, F.D.A, Wrenger, C, Groves, M.R. | | Deposit date: | 2016-03-04 | | Release date: | 2016-06-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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 | | Descriptor: | Extracellular haem-binding protein, FE (III) ION, PHOSPHATE ION | | Authors: | Ortiz de Orue Lucana, D, Bogel, G, Zou, P, Groves, M.R. | | Deposit date: | 2009-01-06 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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 | | Descriptor: | Extracellular haem-binding protein, FE (III) ION | | Authors: | Ortiz de Orue Lucana, D, Bogel, G, Zou, P, Groves, M.R. | | Deposit date: | 2009-01-06 | | Release date: | 2009-01-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 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 | | Descriptor: | (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, COENZYME A, Chalcone synthase 2 | | Authors: | Zhang, L, Groves, M.R. | | Deposit date: | 2022-09-16 | | Release date: | 2023-09-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineering a Plant Polyketide Synthase for the Biosynthesis of Methylated Flavonoids.
J.Agric.Food Chem., 72, 2024
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8C9T
 | | Catechol O-methyltransferase from Streptomyces avermitilis | | Descriptor: | GLYCEROL, Putative O-methyltransferase | | Authors: | Zhang, L, Groves, M.R. | | Deposit date: | 2023-01-23 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Characterization and Extended Substrate Scope Analysis of Two Mg 2+ -Dependent O-Methyltransferases from Bacteria.
Chembiochem, 24, 2023
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8C9V
 | | O-methyltransferase from Desulfuromonas acetoxidans | | Descriptor: | MAGNESIUM ION, O-methyltransferase, family 3 | | Authors: | Zhang, L, Groves, M.R. | | Deposit date: | 2023-01-23 | | Release date: | 2023-04-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Characterization and Extended Substrate Scope Analysis of Two Mg 2+ -Dependent O-Methyltransferases from Bacteria.
Chembiochem, 24, 2023
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8C9S
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7ZP2
 | | Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum in complex with BDA-04 | | Descriptor: | Aspartate carbamoyltransferase, SODIUM ION, SULFATE ION, ... | | Authors: | Wang, C, Zhang, B, Groves, M.R. | | Deposit date: | 2022-04-26 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.292 Å) | | Cite: | 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 | | Descriptor: | 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide, Aspartate carbamoyltransferase, GLYCEROL, ... | | Authors: | Wang, C, Zhang, B, Groves, M.R. | | Deposit date: | 2022-05-08 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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) | | Descriptor: | CITRIC ACID, Malate dehydrogenase | | Authors: | Lunev, S, Romero, A.R, Batista, F.A, Wrenger, C, Groves, M.R. | | Deposit date: | 2017-03-15 | | Release date: | 2018-01-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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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