7MYR
 
 | | BACE-1 in complex with compound #18 | | 分子名称: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-14 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYU
 | | BACE-1 in complex with compound #22 | | 分子名称: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYI
 | | BACE-1 in complex with compound #6 | | 分子名称: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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4WK7
 | | Crystal structure of human ADAMTS-4 in complex with inhibitor (compound 1, 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl} acetamide) | | 分子名称: | 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, CALCIUM ION, ... | | 著者 | Durbin, J.D, Stout, S.L. | | 登録日 | 2014-10-01 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
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7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | 分子名称: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | 著者 | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | 登録日 | 2020-10-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
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6UWV
 | | BACE-1 in complex with compound #34 | | 分子名称: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Stout, S.L. | | 登録日 | 2019-11-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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5K13
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4EEV
 | | Crystal structure of c-Met in complex with LY2801653 | | 分子名称: | Hepatocyte growth factor receptor, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide | | 著者 | Wang, Y, Stout, S.L. | | 登録日 | 2012-03-28 | | 公開日 | 2013-04-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models.
Invest New Drugs, 31, 2013
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4WKE
 | | Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10) | | 分子名称: | 1,2-ETHANEDIOL, 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ... | | 著者 | Durbin, J.D. | | 登録日 | 2014-10-02 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
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4WKI
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4X7I
 | | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | 著者 | Timm, D.E. | | 登録日 | 2014-12-09 | | 公開日 | 2014-12-24 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans.
J.Neurosci., 35, 2015
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4YBI
 | | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | | 分子名称: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Timm, D.E. | | 登録日 | 2015-02-18 | | 公開日 | 2015-04-01 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor.
J.Neurosci., 31, 2011
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6UWP
 | | BACE-1 in complex with compound #32 | | 分子名称: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVP
 | | BACE-1 in complex with compound #3 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVY
 | | BACE-1 in complex with compound #18 | | 分子名称: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVV
 | | BACE-1 in complex with compound #17 | | 分子名称: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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4ZSM
 | | BACE crystal structure with bicyclic aminothiazine fragment | | 分子名称: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSQ
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSR
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSP
 | | BACE crystal structure with bicyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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1ZCT
 | | structure of glycogenin truncated at residue 270 in a complex with UDP | | 分子名称: | Glycogenin-1, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE | | 著者 | Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J. | | 登録日 | 2005-04-13 | | 公開日 | 2005-04-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
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1ZDF
 | | Ser162 mutant of glycogenin complexed with UDP-glucose and manganese | | 分子名称: | Glycogenin-1, MANGANESE (II) ION, SULFATE ION, ... | | 著者 | Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J. | | 登録日 | 2005-04-14 | | 公開日 | 2005-04-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
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1ZCY
 | | apo form of a mutant of glycogenin in which Asp159 is replaced by Ser | | 分子名称: | Glycogenin-1, SULFATE ION | | 著者 | Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J. | | 登録日 | 2005-04-13 | | 公開日 | 2005-04-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
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1ZCU
 | | apo form of the 162S mutant of glycogenin | | 分子名称: | Glycogenin-1 | | 著者 | Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J. | | 登録日 | 2005-04-13 | | 公開日 | 2005-04-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
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1ZCV
 | | apo form of a mutant of glycogenin in which Asp159 is replaced by Asn | | 分子名称: | Glycogenin-1, SULFATE ION | | 著者 | Hurley, T.D, Stout, S.L, Miner, E, Zhou, J, Roach, P.J. | | 登録日 | 2005-04-13 | | 公開日 | 2005-04-26 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Requirements for catalysis in mammalian glycogenin.
J.Biol.Chem., 280, 2005
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