7LKT
| 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | Descriptor: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKR
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKW
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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8DK6
| Structure of hepatitis C virus envelope N-terminal truncated glycoprotein 2 (E2) (residues 456-713) from J6 genotype | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2A12 Fab Heavy chain, 2A12 Fab light chain, ... | Authors: | Kumar, A, Rohe, T, Elrod, E.J, Khan, A.G, Dearborn, A.D, Kissinger, R, Grakoui, A, Marcotrigiano, J. | Deposit date: | 2022-07-03 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Regions of hepatitis C virus E2 required for membrane association. Nat Commun, 14, 2023
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8DHL
| Tannerella forsythia beta-glucuronidase (L2) | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 2, ... | Authors: | Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2022-06-27 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology. Sci Adv, 9, 2023
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8DHV
| Treponema lecithinolyticum beta-glucuronidase | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Glycosyl hydrolase family 2, ... | Authors: | Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2022-06-28 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology. Sci Adv, 9, 2023
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8DHE
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8DHW
| Treponema lecithinolyticum beta-glucuronidase in complex with a UNC4917-glucuronide conjugate | Descriptor: | 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, Glycosyl hydrolase family 2, TIM barrel domain protein, ... | Authors: | Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2022-06-28 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology. Sci Adv, 9, 2023
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8CXC
| Novel Anti-Mesothelin Antibodies Enable Crystallography of the Intact Mesothelin Ectodo- main and Engineering of Potent, T cell-engaging Bispecific Therapeutics | Descriptor: | 3F2 Antibody heavy chain, 3F2 Antibody light chain, Mesothelin, ... | Authors: | Bandaranayake, A.D, Rupert, P.B, Lin, I, Pilat, K, Ruff, R.O, Friend, D.J, Chan, M.K, Clarke, M, Carter, J, Meshinchi, S, Mehlin, C, Olson, J.M, Strong, R.K, Correnti, C.E. | Deposit date: | 2022-05-20 | Release date: | 2023-06-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (4.31 Å) | Cite: | Novel mesothelin antibodies enable crystallography of the intact mesothelin ectodomain and engineering of potent, T cell-engaging bispecific therapeutics Front. Drug Discov., 3, 2023
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8CYH
| Novel Anti-Mesothelin Antibodies Enable Crystallography of the Intact Mesothelin Ectodo- main and Engineering of Potent, T cell-engaging Bispecific Therapeutics | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, A12 antibody heavy chain, A12 antibody light chain, ... | Authors: | Bandaranayake, A.D, Rupert, P.B, Lin, I, Pilat, K, Ruff, R.O, Friend, D.J, Chan, M.K, Clarke, M, Carter, J, Meshinchi, S, Mehlin, C, Olson, J.M, Strong, R.K, Correnti, C.E. | Deposit date: | 2022-05-23 | Release date: | 2023-06-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.38 Å) | Cite: | Novel mesothelin antibodies enable crystallography of the intact mesothelin ectodomain and engineering of potent, T cell-engaging bispecific therapeutics Front. Drug Discov., 3, 2023
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8CZ8
| Novel Anti-Mesothelin Antibodies Enable Crystallography of the Intact Mesothelin Ectodo- main and Engineering of Potent, T cell-engaging Bispecific Therapeutics | Descriptor: | Mesothelin, cleaved form, SULFATE ION, ... | Authors: | Bandaranayake, A.D, Rupert, P.B, Lin, I, Pilat, K, Ruff, R.O, Friend, D.J, Chan, M.K, Clarke, M, Carter, J, Meshinchi, S, Mehlin, C, Olson, J.M, Strong, R.K, Correnti, C.E. | Deposit date: | 2022-05-24 | Release date: | 2023-06-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel mesothelin antibodies enable crystallography of the intact mesothelin ectodomain and engineering of potent, T cell-engaging bispecific therapeutics Front. Drug Discov., 3, 2023
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8E9N
| Crystal structure of E. coli aspartate aminotransferase mutant VFIY in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9M
| Crystal structure of E. coli aspartate aminotransferase mutant VFIT bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9R
| Crystal structure of E. coli aspartate aminotransferase mutant VFCS in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9L
| Crystal structure of E. coli aspartate aminotransferase mutant VFIT in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9K
| Crystal structure of wild-type E. coli aspartate aminotransferase bound to maleate at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9Q
| Crystal structure of E. coli aspartate aminotransferase mutant HEX bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9O
| Crystal structure of E. coli aspartate aminotransferase mutant VFIY bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9T
| Crystal structure of wild-type E. coli aspartate aminotransferase in the ligand-free form at 303 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9S
| Crystal structure of E. coli aspartate aminotransferase mutant VFCS bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9V
| Crystal structure of E. coli aspartate aminotransferase mutant VFIT in the ligand-free form at 303 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9J
| Crystal structure of E. coli aspartate aminotransferase mutant HEX in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9P
| Crystal structure of wild-type E. coli aspartate aminotransferase in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9C
| Crystal structure of E. coli aspartate aminotransferase mutant AIFS in the ligand-free form at 100 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9D
| Crystal structure of E. coli aspartate aminotransferase mutant AIFS bound to maleic acid at 100 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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