6PZ4
 
 | | co-crystal structure of BACE with inhibitor AM-6494 | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Huang, X. | | 登録日 | 2019-07-31 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-03-25 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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6JSG
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6QBG
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | | 分子名称: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 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 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | 登録日 | 2018-12-21 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6JSF
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6JT3
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-10-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose.
J.Med.Chem., 62, 2019
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6JSZ
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 2, CHLORIDE ION, N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide, ... | | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6JT4
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden.
Chemmedchem, 14, 2019
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6KUC
 | | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 2) | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein | | 著者 | Rathore, I, Mishra, V, Bhaumik, P. | | 登録日 | 2019-08-31 | | 公開日 | 2020-05-27 | | 最終更新日 | 2021-02-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
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6KUD
 | | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 3) | | 分子名称: | GLYCEROL, HAP protein | | 著者 | Rathore, I, Mishra, V, Bhaumik, P. | | 登録日 | 2019-08-31 | | 公開日 | 2020-05-27 | | 最終更新日 | 2021-02-03 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
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6R5H
 | | Major aspartyl peptidase 1 from C. neoformans | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | 著者 | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | 登録日 | 2019-03-25 | | 公開日 | 2021-04-07 | | 最終更新日 | 2021-06-09 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6R61
 | | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258 | | 分子名称: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | 登録日 | 2019-03-26 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258
To Be Published
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6R6A
 | | Major aspartyl peptidase 1 from C. neoformans | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | 著者 | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | 登録日 | 2019-03-26 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6KUB
 | | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 1) | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein | | 著者 | Rathore, I, Mishra, V, Bhaumik, P. | | 登録日 | 2019-08-31 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway.
Febs J., 288, 2021
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6RSV
 | | Endothiapepsin in complex with 017 | | 分子名称: | 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Magari, F, Heine, A, Klebe, G. | | 登録日 | 2019-05-22 | | 公開日 | 2020-07-08 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Endothiapepsin in complex with 017
To Be Published
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6RON
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6QCB
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | | 分子名称: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | | 著者 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | 登録日 | 2018-12-27 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6JSE
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6QBH
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | | 分子名称: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 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 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | 登録日 | 2018-12-21 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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6JSN
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-08-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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5JOD
 | | Structure of proplasmepsin IV from Plasmodium falciparum | | 分子名称: | GLYCEROL, Proplasmepsin IV | | 著者 | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | | 登録日 | 2016-05-02 | | 公開日 | 2016-08-17 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.528 Å) | | 主引用文献 | Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins.
Acta Crystallogr.,Sect.F, 72, 2016
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5KOQ
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | 登録日 | 2016-07-01 | | 公開日 | 2016-11-02 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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5KOS
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | 登録日 | 2016-07-01 | | 公開日 | 2016-11-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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5KQF
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-06 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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5KR8
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-07 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (2.118 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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5KOT
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | 分子名称: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | 登録日 | 2016-07-01 | | 公開日 | 2017-07-05 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor
To be published
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