4FS4
 
 | | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Stamford, A. | | Deposit date: | 2012-06-26 | | Release date: | 2012-10-10 | | Last modified: | 2014-07-23 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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5K50
 | | Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei bound to NAD+ and L-allo-threonine refined to 2.23 angstroms | | Descriptor: | ACETATE ION, ALLO-THREONINE, GLYCEROL, ... | | Authors: | Adjogatse, E.A, Erskine, P.T, Cooper, J.B. | | Deposit date: | 2016-05-22 | | Release date: | 2017-11-15 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (2.26 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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5K4Y
 | | Three-dimensional structure of L-threonine 3-dehydrogenase from Trypanosoma brucei refined to 1.77 angstroms | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Adjogatse, E.A, Erskine, P.T, Cooper, J.B. | | Deposit date: | 2016-05-22 | | Release date: | 2018-01-17 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.77 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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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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4NML
 | | 2.60 Angstrom resolution crystal structure of putative ribose 5-phosphate isomerase from Toxoplasma gondii ME49 in complex with DL-Malic acid | | Descriptor: | CHLORIDE ION, D-MALATE, Ribulose 5-phosphate isomerase | | Authors: | Halavaty, A.S, Dubrovska, I, Flores, K, Shanmugam, D, Shuvalova, L, Roos, D, Ruan, J, Ngo, H, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-11-15 | | Release date: | 2013-12-04 | | Last modified: | 2021-01-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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4NOG
 | | Crystal structure of a putative ornithine aminotransferase from Toxoplasma gondii ME49 in complex with pyrodoxal-5'-phosphate | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Filippova, E.V, Halavaty, A, Ruan, J, Shuvalova, L, Flores, K, Dubrovska, I, Ngo, H, Shanmugam, D, Roos, D, Anderson, W.F, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-11-19 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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4NU7
 | | 2.05 Angstrom Crystal Structure of Ribulose-phosphate 3-epimerase from Toxoplasma gondii. | | Descriptor: | CHLORIDE ION, Ribulose-phosphate 3-epimerase, SULFATE ION, ... | | Authors: | Minasov, G, Ruan, J, Ngo, H, Shuvalova, L, Dubrovska, I, Flores, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-03 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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4O0N
 | | 2.4 Angstrom Resolution Crystal Structure of Putative Nucleoside Diphosphate Kinase from Toxoplasma gondii. | | Descriptor: | Nucleoside diphosphate kinase, SULFATE ION | | Authors: | Minasov, G, Ruan, J, Ngo, H, Shuvalova, L, Dubrovska, I, Flores, K, Shanmugam, D, Roos, D, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-13 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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4O1M
 | | Toxoplasma gondii Enoyl acyl carrier protein reductase | | Descriptor: | Enoyl-acyl carrier reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Muench, S.P, Wilkinson, C, Prigge, S.T, Rice, D.W. | | Deposit date: | 2013-12-16 | | Release date: | 2014-02-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The benzimidazole based drugs show good activity against T. gondii but poor activity against its proposed enoyl reductase enzyme target
Bioorg.Med.Chem.Lett., 24, 2014
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4ODI
 | | 2.6 Angstrom Crystal Structure of Putative Phosphoglycerate Mutase 1 from Toxoplasma gondii | | Descriptor: | Phosphoglycerate mutase PGMII, SODIUM ION | | Authors: | Minasov, G, Ruan, J, Ngo, H, Shuvalova, L, Dubrovska, I, Flores, K, Shanmugam, D, Roos, D, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-01-10 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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3PHV
 | | X-RAY ANALYSIS OF HIV-1 PROTEINASE AT 2.7 ANGSTROMS RESOLUTION CONFIRMS STRUCTURAL HOMOLOGY AMONG RETROVIRAL ENZYMES | | Descriptor: | UNLIGANDED HIV-1 PROTEASE | | Authors: | Lapatto, R, Blundell, T.L, Hemmings, A, Wilderspin, A, Wood, S.P, Danley, D.E, Geoghegan, K.F, Hawrylik, S.J, Hobart, P.M. | | Deposit date: | 1991-11-04 | | Release date: | 1992-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes.
Nature, 342, 1989
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4FRK
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | | Descriptor: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-06-26 | | Release date: | 2012-09-12 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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4FRJ
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | | Descriptor: | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-06-26 | | Release date: | 2012-09-12 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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4FRI
 | | Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-06-26 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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2IPH
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6C2I
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5BXI
 | | 1.7 Angstrom Resolution Crystal Structure of Putative Nucleoside Diphosphate Kinase from Toxoplasma gondii with Tyrosine of Tag Bound to Active Site | | Descriptor: | BICARBONATE ION, DI(HYDROXYETHYL)ETHER, Nucleoside diphosphate kinase | | Authors: | Minasov, G, Ruan, J, Ngo, H, Shuvalova, L, Dubrovska, I, Flores, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-06-09 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Front Cell Infect Microbiol, 8, 2018
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3RSX
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3RTM
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3RU1
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3RVI
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4K8S
 | | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | | Authors: | Jordan, S.R. | | Deposit date: | 2013-04-18 | | Release date: | 2013-07-10 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4KE1
 | | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | | Descriptor: | (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Li, V. | | Deposit date: | 2013-04-25 | | Release date: | 2013-07-03 | | Last modified: | 2013-07-17 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4KE0
 | | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Li, V. | | Deposit date: | 2013-04-25 | | Release date: | 2013-07-03 | | Last modified: | 2013-07-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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