8S99
 
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 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 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | 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. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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7UYU
 | | Crystal structure of TYK2 kinase domain in complex with compound 30 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYR
 | | Crystal structure of TYK2 kinase domain in complex with compound 12 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYW
 | | Crystal structure of JAK2 kinase domain in complex with compound 30 | | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYT
 | | Crystal structure of TYK2 kinase domain in complex with compound 25 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYV
 | | Crystal structure of JAK3 kinase domain in complex with compound 25 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYS
 | | Crystal structure of TYK2 kinase domain in complex with compound 16 | | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | 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. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7MIV
 | | Mouse CTPS2-I250T bound to inhibitor R80 | | Descriptor: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-17 | | Release date: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 2, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Lynch, E.M, Kollman, J.M. | | Deposit date: | 2021-04-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 1, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Lynch, E.M, Kollman, J.M. | | Deposit date: | 2021-04-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | 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 | | Descriptor: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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