8SWL
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5KQF
| (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-06 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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5KR8
| (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-07 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (2.118 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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8FR3
| E. coli EF-Tu in complex with KKL-55 | Descriptor: | 3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide, Elongation factor Tu, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Nguyen, H.A, Kuzmishin Nagy, A.B, Dunham, C.M. | Deposit date: | 2023-01-06 | Release date: | 2023-09-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Antibiotic that inhibits trans -translation blocks binding of EF-Tu to tmRNA but not to tRNA. Mbio, 14, 2023
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8T9B
| Structure of the CK variant of Fab F1 (FabC-F1) in complex with the C-terminal FN3 domain of EphA2 | Descriptor: | CK variant of Fab F1 heavy chain, CK variant of Fab F1 light chain, Ephrin type-A receptor 2 | Authors: | Singer, A.U, Bruce, H.A, Enderle, L, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | Deposit date: | 2023-06-23 | Release date: | 2024-05-01 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Engineered Antigen-binding Fragments for Enhanced Crystallization of Antibody:Antigen Complexes To be Published
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5TIC
| X-ray structure of wild-type E. coli Acyl-CoA thioesterase I at pH 5 | Descriptor: | Acyl-CoA thioesterase I, CHLORIDE ION | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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6RTV
| Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-glucuronoyl methylesterase, ... | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | Deposit date: | 2019-05-27 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates. Nat Commun, 11, 2020
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5K3O
| Wolinella succinogenes L-asparaginase P121 and L-Aspartic acid | Descriptor: | ASPARTIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-19 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5K45
| Wolinella succinogenes L-asparaginase P121 + L-Glutamic acid | Descriptor: | GLUTAMIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-20 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5K4G
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6RU2
| Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-glucuronoyl methylesterase, ... | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | Deposit date: | 2019-05-27 | Release date: | 2020-03-18 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates. Nat Commun, 11, 2020
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5K4H
| Wolinella succinogenes L-asparaginase S121 + L-Glutamic acid | Descriptor: | GLUTAMIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-20 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5TIE
| x-ray structure of acyl-CoA thioesterase I, TesA, mutant M141L/Y145K/L146K at pH 7.5 in complex with octanoic acid | Descriptor: | Acyl-CoA thioesterase I, OCTANOIC ACID (CAPRYLIC ACID) | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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8TS5
| Structure of the apo FabS1C_C1 | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | Authors: | Singer, A.U, Bruce, H.A, Blazer, L.L, Adams, J.J, Sicheri, F, Sidhu, S.S. | Deposit date: | 2023-08-10 | Release date: | 2023-11-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Engineered antigen-binding fragments for enhanced crystallization of antibody:antigen complexes. Protein Sci., 33, 2024
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5I3Z
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8TRS
| Structure of the EphA2 CRD bound to FabS1CE_C1, trigonal form | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Singer, A.U, Bruce, H.A, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | Deposit date: | 2023-08-10 | Release date: | 2023-11-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Engineered antigen-binding fragments for enhanced crystallization of antibody:antigen complexes. Protein Sci., 33, 2024
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8TRT
| Structure of the EphA2 CRD bound to FabS1CE_C1, monoclinic form | Descriptor: | CHLORIDE ION, Ephrin type-A receptor 2, S1CE variant of Fab C1 heavy chain, ... | Authors: | Singer, A.U, Bruce, H.A, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | Deposit date: | 2023-08-10 | Release date: | 2023-11-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Engineered antigen-binding fragments for enhanced crystallization of antibody:antigen complexes. Protein Sci., 33, 2024
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4CI9
| Crystal structure of cathepsin A, apo-structure | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | Deposit date: | 2013-12-06 | Release date: | 2014-02-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases. Biochem. Biophys. Res. Commun., 445, 2014
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4CIB
| crystal structure of cathepsin a, complexed with compound 2 | Descriptor: | 2-(cyclohexylmethyl)propanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | Deposit date: | 2013-12-06 | Release date: | 2014-02-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases. Biochem. Biophys. Res. Commun., 445, 2014
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4CIA
| Crystal structure of cathepsin A, complexed with compound 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, LYSOSOMAL PROTECTIVE PROTEIN, ... | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | Deposit date: | 2013-12-06 | Release date: | 2014-02-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases. Biochem. Biophys. Res. Commun., 445, 2014
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4DYA
| Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-885986 Ligand Bound | Descriptor: | N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide, Nucleocapsid protein | Authors: | Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R. | Deposit date: | 2012-02-28 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | To be determined To be Published
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4DYP
| Crystal Structure of WSN/A Influenza Nucleoprotein with BMS-831780 Ligand Bound | Descriptor: | Nucleocapsid protein, [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone | Authors: | Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R. | Deposit date: | 2012-02-29 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | To be determined To be Published
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4DYS
| Crystal Structure of Apo Swine Flu Influenza Nucleoprotein | Descriptor: | Nucleocapsid protein | Authors: | Lewis, H.A, Baldwin, E.T, Steinbacher, S, Maskos, K, Mortl, M, Kiefersauer, R, Edavettal, S, McDonnell, P.A, Pearce, B.C, Langley, D.R. | Deposit date: | 2012-02-29 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | To be determined To be Published
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8UVL
| Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | Deposit date: | 2023-11-03 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model. J.Med.Chem., 67, 2024
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3P4Q
| Crystal structure of Menaquinol:oxidoreductase in complex with oxaloacetate | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Tomasiak, T.M, Archuleta, T.L, Andrell, J, Luna-Chavez, C, Davis, T.A, Sarwar, M, Ham, A.J, McDonald, W.H, Yankowskaya, V, Stern, H.A, Johnston, J.N, Maklashina, E, Cecchini, G, Iverson, T.M. | Deposit date: | 2010-10-06 | Release date: | 2010-12-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase. J.Biol.Chem., 286, 2011
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