1XOI
 
 | | Human Liver Glycogen Phosphorylase A complexed with Chloroindoloyl glycine amide | | 分子名称: | 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE, Glycogen phosphorylase, liver form, ... | | 著者 | Wright, S.W, Rath, V.L, Gibbs, E.M, Treadway, J.L. | | 登録日 | 2004-10-06 | | 公開日 | 2005-04-12 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 5-Chloroindoloyl glycine amide inhibitors of glycogen phosphorylase: synthesis, in vitro, in vivo, and X-ray crystallographic characterization.
Bioorg.Med.Chem.Lett., 15, 2005
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1LEV
 | | PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | | 分子名称: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | | 著者 | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | 登録日 | 2002-04-10 | | 公開日 | 2002-10-16 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site.
Bioorg.Med.Chem.Lett., 13, 2003
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1KZ8
 | | CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR | | 分子名称: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE, ... | | 著者 | Wright, S.W, Carlo, A.A, Carty, M.D, Danley, D.E, Hageman, D.L, Karam, G.A, Levy, C.B, Mansour, M.N, Mathiowetz, A.M, McClure, L.D, Nestor, N.B, McPherson, R.K, Pandit, J, Pustilnik, L.R, Schulte, G.K, Soeller, W.C, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | 登録日 | 2002-02-06 | | 公開日 | 2002-10-16 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | ANILINOQUINAZOLINE INHIBITORS OF FRUCTOSE 1,6-BISPHOSPHATASE BIND AT A NOVEL ALLOSTERIC SITE: SYNTHESIS, IN VITRO CHARACTERIZATION, AND X-RAY CRYSTALLOGRAPHY
J.MED.CHEM., 45, 2002
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8W3W
 | | Crystal structure of IRAK4 in complex with compound 4 | | 分子名称: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Knafels, J.D. | | 登録日 | 2024-02-22 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.976 Å) | | 主引用文献 | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
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8W3X
 | | Crystal structure of IRAK4 in complex with compound 6 | | 分子名称: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Knafels, J.D. | | 登録日 | 2024-02-22 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.765 Å) | | 主引用文献 | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
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2QJR
 | | dipepdyl peptidase IV in complex with inhibitor PZF | | 分子名称: | (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Shenping, L. | | 登録日 | 2007-07-09 | | 公開日 | 2008-07-29 | | 最終更新日 | 2022-04-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | (3R,4S)-4-(2,4,5-Trifluorophenyl)-pyrrolidin-3-ylamine inhibitors of dipeptidyl peptidase IV: synthesis, in vitro, in vivo, and X-ray crystallographic characterization.
Bioorg.Med.Chem.Lett., 17, 2007
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7SLY
 | | Vanin-1 complexed with Compound 27 | | 分子名称: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | 著者 | Vajdos, F.F. | | 登録日 | 2021-10-25 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLV
 | | Vanin-1 complexed with Compound 3 | | 分子名称: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | 著者 | Vajdos, F.F. | | 登録日 | 2021-10-25 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-01-26 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLX
 | | Vanin-1 complexed with Compound 11 | | 分子名称: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | 著者 | Vajdos, F.F. | | 登録日 | 2021-10-25 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-01-26 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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6X8E
 | | Crystal structure of JAK2 with Compound 11 | | 分子名称: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | 著者 | Vajdos, F.F, Knafels, J.D. | | 登録日 | 2020-06-01 | | 公開日 | 2020-11-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6X8G
 | | Crystal structure of TYK2 with Compound 22 | | 分子名称: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | | 著者 | Vajdos, F.F, Knafels, J.D. | | 登録日 | 2020-06-01 | | 公開日 | 2020-11-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6X8F
 | | Crystal structure of TYK2 with Compound 11 | | 分子名称: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | 著者 | Vajdos, F.F, Knafels, J.D. | | 登録日 | 2020-06-01 | | 公開日 | 2020-11-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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5HI5
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | 分子名称: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | | 著者 | Liu, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-08-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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5HI4
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | 分子名称: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | | 著者 | Liu, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-08-31 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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5HI3
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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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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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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 | 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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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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