3K7Y
| Aspartate Aminotransferase of Plasmodium falciparum | Descriptor: | ACETATE ION, Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Groves, M.R, Jordanova, R, Jain, R, Wrenger, C, Muller, I.B. | Deposit date: | 2009-10-13 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Specific Inhibition of the Aspartate Aminotransferase of Plasmodium falciparum. J.Mol.Biol., 405, 2011
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6HL7
| Crystal structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with mutated active site (R109A/K138A) and N-carbamoyl-L-phosphate bound | Descriptor: | Aspartate transcarbamoylase, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER | Authors: | Bosch, S.S, Lunev, S, Wrenger, C, Groves, M.R. | Deposit date: | 2018-09-10 | Release date: | 2018-09-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular Target Validation of Aspartate Transcarbamoylase fromPlasmodium falciparumby Torin 2. Acs Infect Dis., 6, 2020
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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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8QOC
| Crystal structure of Staphylococcus aureus PLP Synthase (Pdx1) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Ullah, N, Wrenger, C, Betzel, C. | Deposit date: | 2023-09-28 | Release date: | 2024-10-02 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Structure and dynamics of the staphylococcal pyridoxal 5-phosphate synthase complex reveal transient interactions at the enzyme interface. J.Biol.Chem., 300, 2024
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4FN6
| Structural Characterization of Thiaminase type II TenA from Staphylococcus aureus | Descriptor: | ACETATE ION, GLYCEROL, thiaminase-2 | Authors: | Begum, A, Drebes, J, Perbandt, M, Wrenger, C, Betzel, C. | Deposit date: | 2012-06-19 | Release date: | 2012-12-19 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural Characterization of Thiaminase type II TenA from Staphylococcus aureus TO BE PUBLISHED
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6FDG
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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: | 2024-10-16 | 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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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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5COJ
| Structure of Hydroxyethylthiazole kinase ThiM from Staphylococcus aureus in complex with native substrate 2-(4-methyl-1,3-thiazol-5-yl)ethanol. | Descriptor: | 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL, Hydroxyethylthiazole kinase, MAGNESIUM ION | Authors: | Drebes, J, Kuenz, M, Eberle, R.J, Oberthuer, D, Cang, H, Wrenger, C, Betzel, C. | Deposit date: | 2015-07-20 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections. Sci Rep, 6, 2016
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5CM5
| Structure of Hydroxyethylthiazole Kinase ThiM from Staphylococcus aureus | Descriptor: | Hydroxyethylthiazole kinase | Authors: | Drebes, J, Kuenz, M, Eberle, R.J, Oberthuer, D, Cang, H, Wrenger, C, Betzel, C. | Deposit date: | 2015-07-16 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections. Sci Rep, 6, 2016
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5CGE
| Structure of Hydroxyethylthiazole Kinase ThiM from Staphylococcus aureus in complex with substrate analog 2-(2-methyl-1H-imidazole-1-yl)ethanol | Descriptor: | 2-(2-methyl-1H-imidazol-1-yl)ethanol, Hydroxyethylthiazole kinase, MAGNESIUM ION | Authors: | Kuenz, M, Drebes, J, Windshuegel, B, Cang, H, Wrenger, C, Betzel, C. | Deposit date: | 2015-07-09 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections. Sci Rep, 6, 2016
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5CGA
| Structure of Hydroxyethylthiazole kinase ThiM from Staphylococcus aureus in complex with substrate analog 2-(1,3,5-trimethyl-1H-pyrazole-4-yl)ethanol | Descriptor: | 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol, Hydroxyethylthiazole kinase, MAGNESIUM ION | Authors: | Kuenz, M, Drebes, J, Windshuegel, B, Cang, H, Wrenger, C, Betzel, C. | Deposit date: | 2015-07-09 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections. Sci Rep, 6, 2016
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7OFT
| Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde | Descriptor: | CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ... | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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7OFU
| Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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7OFS
| Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol | Descriptor: | 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ... | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | Deposit date: | 2021-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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7NFV
| Structure of SARS-CoV-2 Papain-like protease PLpro | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | Deposit date: | 2021-02-07 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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8C3D
| Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | Deposit date: | 2022-12-23 | Release date: | 2023-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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8U7J
| Crystal Structure of Staphylococcus aureus PLP synthase complex | Descriptor: | GLUTAMINE, PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PdxS, ... | Authors: | Barra, A.L.C, Brognaro, H, Betzel, C, Nascimento, A.S. | Deposit date: | 2023-09-15 | Release date: | 2024-07-24 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Structure and dynamics of the staphylococcal pyridoxal 5-phosphate synthase complex reveal transient interactions at the enzyme interface. J.Biol.Chem., 300, 2024
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7ZHI
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7ZGS
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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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7ZID
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8U9E
| Crystal Structure of Staphylococcus aureus Pdx1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PHOSPHATE ION, ... | Authors: | Barra, A.L.C, Nascimento, A.S. | Deposit date: | 2023-09-19 | Release date: | 2024-07-24 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Structure and dynamics of the staphylococcal pyridoxal 5-phosphate synthase complex reveal transient interactions at the enzyme interface. J.Biol.Chem., 300, 2024
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