7B1Q
 
 | | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | | 分子名称: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | | 著者 | Rondeau, J.M, Wirth, E. | | 登録日 | 2020-11-25 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-05-05 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 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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6RON
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8CIK
 | | Altai wapiti (Cervus elaphus sibiricus) chymosin at 2.2 A resolution | | 分子名称: | Chymosin, GLYCEROL | | 著者 | Diusenova, S.E, Shevtsov, M.B, Borshchevskiy, V.I, Belenkaya, S.V, Kolybalov, D.S, Arkhipov, S.G, Volosnikova, E.A, Elchaninov, V.V, Shcherbakov, D.N. | | 登録日 | 2023-02-09 | | 公開日 | 2023-03-08 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Altai wapiti (Cervus elaphus sibiricus) chymosin at 2.2 A resolution
To Be Published
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8C70
 | | Pyrrolidine fragment 1 bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C74
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6Q
 | | Fragment screening hit II bound to endothiapepsin | | 分子名称: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6P
 | | Fragment screening hit I bound to endothiapepsin | | 分子名称: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C72
 | | Pyrrolidine fragment 10b bound to endothiapepsin | | 分子名称: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C71
 | | Pyrrolidine fragment 5b bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | 分子名称: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | 分子名称: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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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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6SCV
 | | Endothiapepsin in complex with ligand 69 | | 分子名称: | Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane | | 著者 | Magari, F, Heine, A, Klebe, G. | | 登録日 | 2019-07-25 | | 公開日 | 2020-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Endothiapepsin in complex with ligand 69
To Be Published
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8DSR
 | | Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7 in complex with UCB7362 | | 分子名称: | (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one, Plasmepsin X | | 著者 | Abendroth, J, Lorimer, D.D. | | 登録日 | 2022-07-22 | | 公開日 | 2022-10-19 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362 .
J.Med.Chem., 65, 2022
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6UJ0
 | | Unbound BACE2 mutant structure | | 分子名称: | Beta-secretase 2, unidentified polypeptide | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-10-01 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6UJ1
 | | BACE2 mutant in complex with a macrocyclic compound | | 分子名称: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2 | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-10-02 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.03 Å) | | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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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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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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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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5YGY
 | | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | | 登録日 | 2017-09-27 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
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