5VSG
| Fibrils of the super helical repeat peptide, SHR-FF, grown at elevated temperature | 分子名称: | Super Helical Repeat Peptide SHR-FF | 著者 | Mondal, S, Sawaya, M.R, Eisenberg, D.S, Gazit, E. | 登録日 | 2017-05-11 | 公開日 | 2018-06-27 | 最終更新日 | 2020-01-01 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Transition of Metastable Cross-alpha Crystals into Cross-beta Fibrils by beta-Turn Flipping. J.Am.Chem.Soc., 141, 2019
|
|
8S99
| Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | 分子名称: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | 登録日 | 2023-03-27 | 公開日 | 2023-07-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
|
|
8S9A
| Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | 分子名称: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | 登録日 | 2023-03-27 | 公開日 | 2023-07-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
|
|
8S98
| Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | 分子名称: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | 登録日 | 2023-03-27 | 公開日 | 2023-07-26 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
|
|
7UYU
| Crystal structure of TYK2 kinase domain in complex with compound 30 | 分子名称: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYR
| Crystal structure of TYK2 kinase domain in complex with compound 12 | 分子名称: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYW
| Crystal structure of JAK2 kinase domain in complex with compound 30 | 分子名称: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYT
| Crystal structure of TYK2 kinase domain in complex with compound 25 | 分子名称: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYV
| Crystal structure of JAK3 kinase domain in complex with compound 25 | 分子名称: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, CHLORIDE ION, Tyrosine-protein kinase JAK3 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7UYS
| Crystal structure of TYK2 kinase domain in complex with compound 16 | 分子名称: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | 登録日 | 2022-05-07 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
|
|
7YX1
| |
2A0M
| |
7O2Y
| |
7O3K
| |
9BK2
| Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | 分子名称: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | 著者 | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | 登録日 | 2024-04-26 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
|
|
9BK3
| Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | 分子名称: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | 著者 | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | 登録日 | 2024-04-26 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
|
|
2ND8
| Structures of DK17 in TBLE LUVS | 分子名称: | Cell penetrating peptide | 著者 | Bera, S, Bhunia, A. | 登録日 | 2016-05-11 | 公開日 | 2017-03-22 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Elucidation of the Cell-Penetrating Penetratin Peptide in Model Membranes at the Atomic Level: Probing Hydrophobic Interactions in the Blood-Brain Barrier Biochemistry, 55, 2016
|
|
2ND7
| Structure of DK17 in POPC:POPG:Cholesterol:GM1 LUVS | 分子名称: | Cell penetrating peptide | 著者 | Bera, S, Bhunia, A. | 登録日 | 2016-05-11 | 公開日 | 2017-03-22 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Elucidation of the Cell-Penetrating Penetratin Peptide in Model Membranes at the Atomic Level: Probing Hydrophobic Interactions in the Blood-Brain Barrier Biochemistry, 55, 2016
|
|
2ND6
| Structure of DK17 in GM1 LUVS | 分子名称: | Cell penetrating peptide | 著者 | Bera, S, Bhunia, A. | 登録日 | 2016-05-11 | 公開日 | 2017-03-22 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Elucidation of the Cell-Penetrating Penetratin Peptide in Model Membranes at the Atomic Level: Probing Hydrophobic Interactions in the Blood-Brain Barrier Biochemistry, 55, 2016
|
|