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
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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
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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
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5KHW
 | | Crystal structure of JAK1 in complex with ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK1 | | 著者 | Han, S, Caspers, N.L. | | 登録日 | 2016-06-16 | | 公開日 | 2016-11-09 | | 最終更新日 | 2018-04-18 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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5KHX
 | | Crystal structure of JAK1 in complex with PF-4950736 | | 分子名称: | Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide | | 著者 | Han, S, Caspers, N.L. | | 登録日 | 2016-06-16 | | 公開日 | 2016-11-09 | | 最終更新日 | 2018-05-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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5C26
 | | Crystal structure of SYK in complex with compound 1 | | 分子名称: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | | 著者 | Han, S, Chang, J. | | 登録日 | 2015-06-15 | | 公開日 | 2015-10-07 | | 最終更新日 | 2016-02-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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5C27
 | | Crystal structure of SYK in complex with compound 2 | | 分子名称: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ... | | 著者 | Han, S, Chang, J. | | 登録日 | 2015-06-15 | | 公開日 | 2015-10-07 | | 最終更新日 | 2016-02-03 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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6BBU
 | | Crystal Structure of JAK1 in complex with compound 25 | | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | | 著者 | Han, S. | | 登録日 | 2017-10-19 | | 公開日 | 2018-01-17 | | 最終更新日 | 2018-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
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6BBV
 | | Crystal Structure of JAK2 in complex with compound 25 | | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | | 著者 | Han, S. | | 登録日 | 2017-10-19 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
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6CN5
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6CN6
 | | RORC2 LBD complexed with compound 34 | | 分子名称: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | 著者 | Kauppi, B, Vajdos, F. | | 登録日 | 2018-03-07 | | 公開日 | 2018-09-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
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7MIV
 | | Mouse CTPS2-I250T bound to inhibitor R80 | | 分子名称: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIF
 | | Human CTPS1 bound to inhibitor R80 | | 分子名称: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MII
 | | Human CTPS2 bound to inhibitor T35 | | 分子名称: | 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 2, GLUTAMINE, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIP
 | | Mouse CTPS1 bound to inhibitor R80 | | 分子名称: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-17 | | 公開日 | 2021-10-13 | | 実験手法 | ELECTRON MICROSCOPY (2.4 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MH1
 | | Human CTPS2 bound to CTP | | 分子名称: | CTP synthase 2, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | 著者 | Lynch, E.M, Kollman, J.M. | | 登録日 | 2021-04-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MGZ
 | | Human CTPS1 bound to UTP, AMPPNP, and glutamine | | 分子名称: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MH0
 | | Human CTPS1 bound to CTP | | 分子名称: | CTP synthase 1, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | 著者 | Lynch, E.M, Kollman, J.M. | | 登録日 | 2021-04-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (6.2 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIG
 | | Human CTPS1 bound to inhibitor T35 | | 分子名称: | 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 1, GLUTAMINE, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIU
 | | Mouse CTPS2 bound to inhibitor R80 | | 分子名称: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIH
 | | Human CTPS2 bound to inhibitor R80 | | 分子名称: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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