2Q6D
 
 | | Crystal structure of infectious bronchitis virus (IBV) main protease | | Descriptor: | Infectious bronchitis virus (IBV) main protease | | Authors: | Xue, X.Y, Yang, H.T, Xue, F, Bartlam, M, Rao, Z.H. | | Deposit date: | 2007-06-04 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
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2Q6G
 | | Crystal structure of SARS-CoV main protease H41A mutant in complex with an N-terminal substrate | | Descriptor: | Polypeptide chain, severe acute respiratory syndrome coronavirus (SARS-CoV) | | Authors: | Xue, X.Y, Yang, H.T, Xue, F, Bartlam, M, Rao, Z.H. | | Deposit date: | 2007-06-05 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
J.Virol., 82, 2008
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5BU3
 | | Crystal Structure of Diels-Alderase PyrI4 in complex with its product | | Descriptor: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione, GLYCEROL, PyrI4 | | Authors: | Pan, L, Guo, Y, Liu, J. | | Deposit date: | 2015-06-03 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4
Cell Chem Biol, 23, 2016
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5BTU
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6QMD
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QME
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QMK
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QMC
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QMJ
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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2A5M
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7YQE
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1O5M
 | | Structure of FPT bound to the inhibitor SCH66336 | | Descriptor: | 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, FARNESYL DIPHOSPHATE, Protein farnesyltransferase alpha subunit, ... | | Authors: | Strickland, C.L, Weber, P.C, Ganguly, A.K. | | Deposit date: | 2003-09-26 | | Release date: | 2003-10-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tricyclic Farnesyl Protein Transferase Inhibitors: Crystallographic and Calorimetric Studies of Structure-Activity Relationships
J.Med.Chem., 42, 1999
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5ZCS
 | | 4.9 Angstrom Cryo-EM structure of human mTOR complex 2 | | Descriptor: | Rapamycin-insensitive companion of mTOR, Serine/threonine-protein kinase mTOR, Target of rapamycin complex 2 subunit MAPKAP1, ... | | Authors: | Chen, X, Liu, M, Tian, Y, Wang, H, Wang, J, Xu, Y. | | Deposit date: | 2018-02-20 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | Cryo-EM structure of human mTOR complex 2.
Cell Res., 28, 2018
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1FT4
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6ZXR
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7P5P
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P58
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5E
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.874 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5K
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5I
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5F
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7P5N
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BP4
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7BP6
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7BP2
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