3PP0
 
 | | Crystal Structure of the Kinase domain of Human HER2 (erbB2). | | Descriptor: | 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Skene, R.J, Aertgeerts, K, Sogabe, S. | | Deposit date: | 2010-11-23 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
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5FOL
 | | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of isoeucine (Ile2AA) | | Descriptor: | 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION | | Authors: | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | | Deposit date: | 2015-11-24 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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5FOM
 | | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with the adduct AMP-AN6426 | | Descriptor: | 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION | | Authors: | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | | Deposit date: | 2015-11-24 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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1DVF
 | | IDIOTOPIC ANTIBODY D1.3 FV FRAGMENT-ANTIIDIOTOPIC ANTIBODY E5.2 FV FRAGMENT COMPLEX | | Descriptor: | FV D1.3, FV E5.2, ZINC ION | | Authors: | Braden, B.C, Fields, B.A, Ysern, X, Dall'Acqua, W, Goldbaum, F.A, Poljak, R.J, Mariuzza, R.A. | | Deposit date: | 1996-04-13 | | Release date: | 1996-08-17 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of an Fv-Fv idiotope-anti-idiotope complex at 1.9 A resolution.
J.Mol.Biol., 264, 1996
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6B33
 | | Structure of RORgt in complex with a novel inverse agonist 3 | | Descriptor: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I, Snell, G. | | Deposit date: | 2017-09-20 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists.
Chemmedchem, 2019
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3O5S
 | | Crystal Structure of the endo-beta-1,3-1,4 glucanase from Bacillus subtilis (strain 168) | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucanase, CALCIUM ION | | Authors: | Santos, C.R, Tonoli, C.C.C, Souza, A.R, Furtado, G.P, Ribeiro, L.F, Ward, R.J, Murakami, M.T. | | Deposit date: | 2010-07-28 | | Release date: | 2011-07-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Biochemical and structural characterization of a Beta-1,3 1,4-glucanase from Bacillus subtilis 168
PROCESS BIOCHEM, 46, 2011
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1EWL
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6BR2
 | | Structure of RORgt in complex with a novel isoquinoline inverse agonist. | | Descriptor: | (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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2XN1
 | | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with TRIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-GALACTOSIDASE, GLYCEROL | | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | | Deposit date: | 2010-07-30 | | Release date: | 2011-08-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding.
J.Mol.Biol., 412, 2011
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5FON
 | | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain (apo structure) | | Descriptor: | LEUCYL-TRNA SYNTHETASE | | Authors: | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | | Deposit date: | 2015-11-24 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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4J53
 | | Crystal structure of PLK1 in complex with TAK-960 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Hosfield, D.J, Skene, R.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
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5FOG
 | | Crystal structure of hte Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of norvaline (Nv2AA) | | Descriptor: | 1,2-ETHANEDIOL, 2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, ... | | Authors: | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | | Deposit date: | 2015-11-20 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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1AJ8
 | | CITRATE SYNTHASE FROM PYROCOCCUS FURIOSUS | | Descriptor: | CITRATE SYNTHASE, CITRIC ACID, COENZYME A | | Authors: | Russell, R.J.M, Ferguson, J.M.C, Hough, D.W, Danson, M.J, Taylor, G.L. | | Deposit date: | 1997-05-16 | | Release date: | 1997-11-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of citrate synthase from the hyperthermophilic archaeon pyrococcus furiosus at 1.9 A resolution,.
Biochemistry, 36, 1997
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7L4W
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 2d | | Descriptor: | (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase | | Authors: | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4U
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1h | | Descriptor: | (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase | | Authors: | Qin, L, Lane, W, Skene, R.J, Dougan, D. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4T
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ... | | Authors: | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L50
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 4f | | Descriptor: | (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase | | Authors: | Qin, L, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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1A59
 | | COLD-ACTIVE CITRATE SYNTHASE | | Descriptor: | CITRATE SYNTHASE, CITRIC ACID, COENZYME A | | Authors: | Russell, R.J.M, Gerike, U, Danson, M.J, Hough, D.W, Taylor, G.L. | | Deposit date: | 1998-02-20 | | Release date: | 1999-03-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural adaptations of the cold-active citrate synthase from an Antarctic bacterium.
Structure, 6, 1998
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1EWM
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2XN2
 | | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM with galactose | | Descriptor: | ALPHA-GALACTOSIDASE, GLYCEROL, IMIDAZOLE, ... | | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | | Deposit date: | 2010-07-30 | | Release date: | 2011-08-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding.
J.Mol.Biol., 412, 2011
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6BR3
 | | Structure of RORgt in complex with a novel inverse agonist TAK-828. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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6CBE
 | | Atomic structure of a rationally engineered gene delivery vector, AAV2.5 | | Descriptor: | Capsid protein VP1 | | Authors: | Burg, M, Rosebrough, C, Drouin, L, Bennett, A, Mietzsch, M, Chipman, P, McKenna, R, Sousa, D, Potter, M, Byrne, B, Kozyreva, O.G, Samulski, R.J, Agbandje-McKenna, M. | | Deposit date: | 2018-02-02 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Atomic structure of a rationally engineered gene delivery vector, AAV2.5.
J. Struct. Biol., 203, 2018
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2XN0
 | | Structure of alpha-galactosidase from Lactobacillus acidophilus NCFM, PtCl4 derivative | | Descriptor: | ALPHA-GALACTOSIDASE, GLYCEROL, PLATINUM (II) ION | | Authors: | Fredslund, F, Abou Hachem, M, Larsen, R.J, Sorensen, P.G, Lo Leggio, L, Svensson, B. | | Deposit date: | 2010-07-30 | | Release date: | 2011-08-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Alpha-Galactosidase from Lactobacillus Acidophilus Ncfm: Insight Into Tetramer Formation and Substrate Binding.
J.Mol.Biol., 412, 2011
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1APS
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1EWO
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