3PXU
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6R9I
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2GES
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with a coenzyme A derivative, Form-I (RT) | Descriptor: | Pantothenate kinase, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | Authors: | Das, S, Kumar, P, Bhor, V, Surolia, A, Vijayan, M. | Deposit date: | 2006-03-20 | Release date: | 2006-06-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Invariance and variability in bacterial PanK: a study based on the crystal structure of Mycobacterium tuberculosis PanK. Acta Crystallogr.,Sect.D, 62, 2006
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2GEU
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with a coenzyme A derivative, Form-II (RT) | Descriptor: | Pantothenate kinase, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | Authors: | Das, S, Kumar, P, Bhor, V, Surolia, A, Vijayan, M. | Deposit date: | 2006-03-20 | Release date: | 2006-06-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Invariance and variability in bacterial PanK: a study based on the crystal structure of Mycobacterium tuberculosis PanK. Acta Crystallogr.,Sect.D, 62, 2006
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5RH6
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-05-15 | Release date: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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4FAY
| Crystal structure of a trimeric bacterial microcompartment shell protein PduB with glycerol metabolites | Descriptor: | ACETATE ION, GLYCEROL, Microcompartments protein | Authors: | Pang, A.H, Prentice, M.B, Pickersgill, R.W. | Deposit date: | 2012-05-22 | Release date: | 2012-11-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Substrate channels revealed in the trimeric Lactobacillus reuteri bacterial microcompartment shell protein PduB. Acta Crystallogr.,Sect.D, 68, 2012
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2A0K
| Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.8 A resolution | Descriptor: | GLYCEROL, Nucleoside 2-deoxyribosyltransferase, SULFATE ION | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-06-16 | Release date: | 2005-07-26 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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3H9D
| Crystal Structure of Trypanosoma brucei ATG8 | Descriptor: | CALCIUM ION, Microtubule-associated protein 1A/1B, light chain 3, ... | Authors: | Koopmann, R, Muhammad, K, Perbandt, M, Betzel, C, Duszenko, M. | Deposit date: | 2009-04-30 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Trypanosoma brucei ATG8: structural insights into autophagic-like mechanisms in protozoa. Autophagy, 5, 2009
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5FSV
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6QMF
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5K4W
| Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NADH and L-threonine refined to 1.72 angstroms | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-threonine 3-dehydrogenase, ... | Authors: | Adjogatse, E.A, Erskine, P.T, Cooper, J.B. | Deposit date: | 2016-05-22 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations. Acta Crystallogr D Struct Biol, 74, 2018
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5K4U
| Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei showing different active site loop conformations between dimer subunits, refined to 1.9 angstroms | Descriptor: | ACETATE ION, GLYCEROL, L-threonine 3-dehydrogenase, ... | Authors: | Adjogatse, E.K, Cooper, J.B, Erskine, P.T. | Deposit date: | 2016-05-22 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations. Acta Crystallogr D Struct Biol, 74, 2018
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5K4Q
| Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NAD+ refined to 2.3 angstroms | Descriptor: | GLYCEROL, L-threonine 3-dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Adjogatse, E.K, Cooper, J.B, Erskine, P.T. | Deposit date: | 2016-05-21 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations. Acta Crystallogr D Struct Biol, 74, 2018
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5K4T
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2F67
| Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound | Descriptor: | BENZO[CD]INDOL-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-28 | Release date: | 2005-12-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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2F62
| Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.5 A resolution with (2-ETHYLPHENYL)METHANOL bound | Descriptor: | (2-ETHYLPHENYL)METHANOL, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-28 | Release date: | 2005-12-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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2F64
| Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with 1-METHYLQUINOLIN-2(1H)-ONE bound | Descriptor: | 1-METHYLQUINOLIN-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-28 | Release date: | 2005-12-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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2ZSA
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with ADP and Phosphopantothenate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Chetnani, B, Das, S, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2008-09-04 | Release date: | 2009-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mycobacterium tuberculosis pantothenate kinase: possible changes in location of ligands during enzyme action Acta Crystallogr.,Sect.D, 65, 2009
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3AF0
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GDP and Pantothenate | Descriptor: | CHLORIDE ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2010-02-19 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations J.Mol.Biol., 400, 2010
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3AF4
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GMPPCP | Descriptor: | GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, Pantothenate kinase | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2010-02-22 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations J.Mol.Biol., 400, 2010
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3AEZ
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GDP and Phosphopantothenate | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine, ... | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2010-02-18 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations J.Mol.Biol., 400, 2010
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3AF3
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GMPPCP and Pantothenate | Descriptor: | GLYCEROL, PANTOTHENOIC ACID, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ... | Authors: | Chetnani, B, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2010-02-22 | Release date: | 2010-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | M. tuberculosis pantothenate kinase: dual substrate specificity and unusual changes in ligand locations J.Mol.Biol., 400, 2010
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6T98
| Trypanothione Reductase from Leishmania infantum in complex with 9a | Descriptor: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-26 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
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2ZSE
| Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with AMPPCP and Pantothenate | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, GLYCEROL, ... | Authors: | Chetnani, B, Das, S, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2008-09-05 | Release date: | 2009-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mycobacterium tuberculosis pantothenate kinase: possible changes in location of ligands during enzyme action Acta Crystallogr.,Sect.D, 65, 2009
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6T95
| Trypanothione Reductase from Leismania infantum in complex with 4a | Descriptor: | 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-25 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
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