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8S98
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BU of 8s98 by Molmil
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
8S9A
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BU of 8s9a by Molmil
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
8S99
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BU of 8s99 by Molmil
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
7UYR
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BU of 7uyr by Molmil
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
7UYU
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BU of 7uyu by Molmil
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
7UYS
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BU of 7uys by Molmil
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
7UYV
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BU of 7uyv by Molmil
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
7UYW
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BU of 7uyw by Molmil
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
7UYT
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BU of 7uyt by Molmil
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
7SR6
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BU of 7sr6 by Molmil
Human Endogenous Retrovirus (HERV-K) reverse transcriptase ternary complex with dsDNA template Primer and dNTP
Descriptor: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ...
Authors:Baldwin, E.T, Nichols, C.
Deposit date:2021-11-08
Release date:2022-07-20
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Human endogenous retrovirus-K (HERV-K) reverse transcriptase (RT) structure and biochemistry reveals remarkable similarities to HIV-1 RT and opportunities for HERV-K-specific inhibition.
Proc.Natl.Acad.Sci.USA, 119, 2022
8C8J
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BU of 8c8j by Molmil
Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP
Descriptor: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ...
Authors:Nichols, C.E, Walpole, T.B, Baldwin, E.
Deposit date:2023-01-20
Release date:2023-12-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
8SXU
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BU of 8sxu by Molmil
Structure of LINE-1 ORF2p with an oligo(A) template
Descriptor: LINE-1 retrotransposable element ORF2 protein, RNA (25-MER)
Authors:van Eeuwen, T, Taylor, M.S, Rout, M.P.
Deposit date:2023-05-24
Release date:2024-01-10
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
8SXT
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BU of 8sxt by Molmil
Structure of LINE-1 ORF2p with template:primer hybrid
Descriptor: DNA primer, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ...
Authors:van Eeuwen, T, Taylor, M.S, Rout, M.P.
Deposit date:2023-05-24
Release date:2024-01-10
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
6NJJ
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BU of 6njj by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770
Descriptor: (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
6NJI
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BU of 6nji by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49
Descriptor: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol, MAGNESIUM ION, ZINC ION, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
6NJH
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BU of 6njh by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-48
Descriptor: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide, MAGNESIUM ION, ZINC ION, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019

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