6DBM
 
 | | Tyk2 with compound 23 | | 分子名称: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | 著者 | Vajdos, F.F. | | 登録日 | 2018-05-03 | | 公開日 | 2018-08-29 | | 最終更新日 | 2018-11-07 | | 実験手法 | X-RAY DIFFRACTION (2.368 Å) | | 主引用文献 | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
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5UIS
 | | Crystal structure of IRAK4 in complex with compound 12 | | 分子名称: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Chang, J.S. | | 登録日 | 2017-01-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIQ
 | | Crystal structure of IRAK4 in complex with compound 9 | | 分子名称: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Chang, J.S. | | 登録日 | 2017-01-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIR
 | | Crystal structure of IRAK4 in complex with compound 11 | | 分子名称: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Chang, J.S. | | 登録日 | 2017-01-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIT
 | | Crystal structure of IRAK4 in complex with compound 14 | | 分子名称: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Chang, J.S. | | 登録日 | 2017-01-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIU
 | | Crystal structure of IRAK4 in complex with compound 30 | | 分子名称: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Chang, J.S. | | 登録日 | 2017-01-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5TOZ
 | | JAK3 with covalent inhibitor PF-06651600 | | 分子名称: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | 著者 | Vajdos, F.F. | | 登録日 | 2016-10-19 | | 公開日 | 2016-11-09 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
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5VDR
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5VDP
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5VDU
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5VDV
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5VDT
 | | Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cGAMP | | 分子名称: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Byrnes, L.J, Hall, J.D. | | 登録日 | 2017-04-03 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.576 Å) | | 主引用文献 | The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Protein Sci., 26, 2017
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5VDO
 | | Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP | | 分子名称: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Byrnes, L.J, Hall, J.D. | | 登録日 | 2017-04-03 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.218 Å) | | 主引用文献 | The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Protein Sci., 26, 2017
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5VDW
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5VDS
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