4WY6
 
 | | Crystal structure of human BACE-1 bound to Compound 36 | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Vajdos, F.F. | | 登録日 | 2014-11-15 | | 公開日 | 2015-03-04 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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8TYH
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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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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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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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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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4D83
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization 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 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.4 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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4CKU
 | | Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor | | 分子名称: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2 | | 著者 | Tars, K, Leitans, J, Jaudzems, K. | | 登録日 | 2014-01-08 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit.
Acs Med.Chem.Lett., 5, 2014
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7TBC
 | | Crystal structure of Plasmepsin X from Plasmodium falciparum in complex with WM382 | | 分子名称: | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Christensen, J.B, Hodder, A.N, Scally, S.W, Cowman, A.F. | | 登録日 | 2021-12-21 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022
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7TBE
 | | Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM4 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide, Plasmepsin X, ... | | 著者 | Hodder, A.N, Christensen, J.B, Scally, S.W, Cowman, A.F. | | 登録日 | 2021-12-21 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022
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7TBD
 | | Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM382 | | 分子名称: | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Hodder, A.N, Christensen, J.B, Scally, S.W, Cowman, A.F. | | 登録日 | 2021-12-21 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022
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7TBB
 | | Crystal structure of Plasmepsin X from Plasmodium falciparum | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, GLYCEROL, ... | | 著者 | Christensen, J.B, Hodder, A.N, Dietrich, M.H, Scally, S.W, Cowman, A.F. | | 登録日 | 2021-12-21 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax.
Structure, 30, 2022
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5ENM
 | | Compound 10 | | 分子名称: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Lewis, H.A. | | 登録日 | 2015-11-09 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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5ER2
 | | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor. the analysis of the inhibitor binding and description of the rigid body shift in the enzyme | | 分子名称: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine, ENDOTHIAPEPSIN | | 著者 | Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L. | | 登録日 | 1991-01-02 | | 公開日 | 1991-04-15 | | 最終更新日 | 2017-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor: the analysis of the inhibitor binding and description of the rigid body shift in the enzyme.
EMBO J., 8, 1989
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5ENK
 | | Compound 18 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Lewis, H.A. | | 登録日 | 2015-11-09 | | 公開日 | 2016-07-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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5ER1
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4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | 分子名称: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | 著者 | Lindberg, J, Borkakoti, N, Derbyshire, D. | | 登録日 | 2012-02-13 | | 公開日 | 2012-07-11 | | 最終更新日 | 2013-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DUS
 | | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Sickmier, E.A. | | 登録日 | 2012-02-22 | | 公開日 | 2012-10-10 | | 最終更新日 | 2014-07-02 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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6XCT
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6XCZ
 | | Porcine pepsin in complex with saquinavir | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Pepsin A | | 著者 | Vuksanovic, N, Silvaggi, N.R. | | 登録日 | 2020-06-09 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Porcine pepsin in complex with saquinavir
To Be Published
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6XCY
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6XD2
 | | Porcine pepsin in complex with darunavir | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Pepsin A | | 著者 | Vuksanovic, N, Silvaggi, N.R. | | 登録日 | 2020-06-09 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Porcine pepsin in complex with darunavir
To Be Published
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7VE2
 | | Crystal Structure of Lopinavir bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Plasmepsin II | | 著者 | Mishra, V, Rathore, I, Bhaumik, P. | | 登録日 | 2021-09-07 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Inhibition of Plasmodium falciparum plasmepsins by drugs targeting HIV-1 protease: A way forward for antimalarial drug discovery.
Curr Res Struct Biol, 7, 2024
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7VE0
 | | Crystal Structure of Ritonavir bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | | 著者 | Mishra, V, Rathore, I, Bhaumik, P. | | 登録日 | 2021-09-07 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Inhibition of Plasmodium falciparum plasmepsins by drugs targeting HIV-1 protease: A way forward for antimalarial drug discovery.
Curr Res Struct Biol, 7, 2024
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7XGO
 | | Human renin in complex with compound2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | | 著者 | Kashima, A. | | 登録日 | 2022-04-05 | | 公開日 | 2022-08-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.
Acs Med.Chem.Lett., 13, 2022
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