3WZ6
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![BU of 3wz6 by Molmil](/molmil-images/mine/3wz6) | Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) | 分子名称: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Kuhnert, M, Steuber, H, Diederich, W.E. | 登録日 | 2014-09-19 | 公開日 | 2015-08-05 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.404 Å) | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
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3WB5
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![BU of 3wb5 by Molmil](/molmil-images/mine/3wb5) | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | 分子名称: | (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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3WB4
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![BU of 3wb4 by Molmil](/molmil-images/mine/3wb4) | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | 分子名称: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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3VYF
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![BU of 3vyf by Molmil](/molmil-images/mine/3vyf) | Human renin in complex with inhibitor 9 | 分子名称: | (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Hanzawa, H. | 登録日 | 2012-09-24 | 公開日 | 2012-12-19 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VYE
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![BU of 3vye by Molmil](/molmil-images/mine/3vye) | Human renin in complex with inhibitor 7 | 分子名称: | (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Matsui, Y, Hanzawa, H. | 登録日 | 2012-09-24 | 公開日 | 2012-12-19 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VYD
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![BU of 3vyd by Molmil](/molmil-images/mine/3vyd) | Human renin in complex with inhibitor 6 | 分子名称: | (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Hanzawa, H. | 登録日 | 2012-09-24 | 公開日 | 2012-12-19 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | 主引用文献 | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VV8
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![BU of 3vv8 by Molmil](/molmil-images/mine/3vv8) | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | 分子名称: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | 著者 | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2012-07-17 | 公開日 | 2012-10-24 | 最終更新日 | 2013-09-04 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
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3VV7
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![BU of 3vv7 by Molmil](/molmil-images/mine/3vv7) | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | 分子名称: | 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2012-07-17 | 公開日 | 2012-10-24 | 最終更新日 | 2013-09-04 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
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3VV6
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![BU of 3vv6 by Molmil](/molmil-images/mine/3vv6) | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | 分子名称: | 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2012-07-17 | 公開日 | 2012-10-24 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
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3VUC
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![BU of 3vuc by Molmil](/molmil-images/mine/3vuc) | Human renin in complex with compound 5 | 分子名称: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Matsui, Y, Hanzawa, H. | 登録日 | 2012-06-26 | 公開日 | 2013-05-15 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of DS-8108b, a Novel Orally Bioavailable Renin Inhibitor. Acs Med.Chem.Lett., 3, 2012
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3VSX
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![BU of 3vsx by Molmil](/molmil-images/mine/3vsx) | Human renin in complex with compound 18 | 分子名称: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Hanzawa, H. | 登録日 | 2012-05-11 | 公開日 | 2012-07-25 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VSW
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![BU of 3vsw by Molmil](/molmil-images/mine/3vsw) | Human renin in complex with compound 8 | 分子名称: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | 著者 | Takahashi, M, Hanzawa, H. | 登録日 | 2012-05-11 | 公開日 | 2012-07-25 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VG1
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![BU of 3vg1 by Molmil](/molmil-images/mine/3vg1) | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | 分子名称: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | 著者 | Rondeau, J.M, Bourgier, E. | 登録日 | 2012-01-10 | 公開日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VF3
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![BU of 3vf3 by Molmil](/molmil-images/mine/3vf3) | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | 分子名称: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | 著者 | Rondeau, J.M, Bourgier, E. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VEU
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![BU of 3veu by Molmil](/molmil-images/mine/3veu) | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | 分子名称: | (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide, Beta-secretase 1 | 著者 | Rondeau, J.M, Bourgier, E. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VCM
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![BU of 3vcm by Molmil](/molmil-images/mine/3vcm) | Crystal structure of human prorenin | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, prorenin | 著者 | Morales, R, Watier, Y, Bocskei, Z. | 登録日 | 2012-01-04 | 公開日 | 2012-05-23 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Human Prorenin Structure Sheds Light on a Novel Mechanism of Its Autoinhibition and on Its Non-Proteolytic Activation by the (Pro)renin Receptor. J.Mol.Biol., 421, 2012
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3UTL
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![BU of 3utl by Molmil](/molmil-images/mine/3utl) | Human pepsin 3b | 分子名称: | Pepsin A | 著者 | Coker, A, Cooper, J.B. | 登録日 | 2011-11-25 | 公開日 | 2011-12-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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3URL
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![BU of 3url by Molmil](/molmil-images/mine/3url) | Endothiapepsin-DB6 complex. | 分子名称: | DB6 peptide, Endothiapepsin, SULFATE ION | 著者 | Bailey, D, Sanz-Aparicio, J, Albert, A, Cooper, J.B. | 登録日 | 2011-11-22 | 公開日 | 2012-04-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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3URJ
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![BU of 3urj by Molmil](/molmil-images/mine/3urj) | Type IV native endothiapepsin | 分子名称: | Endothiapepsin, SULFATE ION | 著者 | Bailey, D, Cooper, J.B. | 登録日 | 2011-11-22 | 公開日 | 2012-04-04 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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3URI
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![BU of 3uri by Molmil](/molmil-images/mine/3uri) | Endothiapepsin-DB5 complex. | 分子名称: | DB5 peptide, Endothiapepsin | 著者 | Bailey, D, Sanz-Aparicio, J, Albert, A, Cooper, J.B. | 登録日 | 2011-11-22 | 公開日 | 2012-04-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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3UQX
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![BU of 3uqx by Molmil](/molmil-images/mine/3uqx) | Crystal structure of BACE1 with its inhibitor | 分子名称: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | 著者 | Chen, T.T, Chen, W.Y, Xu, Y.C. | 登録日 | 2011-11-21 | 公開日 | 2012-11-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3UQW
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![BU of 3uqw by Molmil](/molmil-images/mine/3uqw) | Crystal structure of BACE1 with its inhibitor | 分子名称: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | 著者 | Chen, T.T, Chen, W.Y, Xu, Y.C. | 登録日 | 2011-11-21 | 公開日 | 2012-11-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3UQU
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![BU of 3uqu by Molmil](/molmil-images/mine/3uqu) | Crystal structure of BACE1 with its inhibitor | 分子名称: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | 著者 | Chen, T.T, Chen, W.Y, Xu, Y.C. | 登録日 | 2011-11-21 | 公開日 | 2012-11-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3UQR
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![BU of 3uqr by Molmil](/molmil-images/mine/3uqr) | Crystal structure of BACE1 with its inhibitor | 分子名称: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | 登録日 | 2011-11-21 | 公開日 | 2012-11-21 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (3.056 Å) | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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3UQP
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![BU of 3uqp by Molmil](/molmil-images/mine/3uqp) | Crystal structure of Bace1 with its inhibitor | 分子名称: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | 登録日 | 2011-11-21 | 公開日 | 2012-11-21 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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