8FXQ
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![BU of 8fxq by Molmil](/molmil-images/mine/8fxq) | The Crystal Sturucture of Rhizopuspepsin with a bound modified peptide inhibitor generated by de novo drug design. | 分子名称: | ALA-CYS-VAL-LYS, CYCLOHEXANE, Rhizopuspepsin, ... | 著者 | Satyshur, K.A, Rich, D.H, Ripka, A.S. | 登録日 | 2023-01-25 | 公開日 | 2023-02-08 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Aspartic protease inhibitors designed from computer-generated templates bind as predicted. Org Lett, 3, 2001
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8DSR
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![BU of 8dsr by Molmil](/molmil-images/mine/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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8CIK
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![BU of 8cik by Molmil](/molmil-images/mine/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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8C74
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![BU of 8c74 by Molmil](/molmil-images/mine/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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8C72
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![BU of 8c72 by Molmil](/molmil-images/mine/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
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![BU of 8c71 by Molmil](/molmil-images/mine/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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8C70
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![BU of 8c70 by Molmil](/molmil-images/mine/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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8C6T
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![BU of 8c6t by Molmil](/molmil-images/mine/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
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![BU of 8c6s by Molmil](/molmil-images/mine/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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8C6Q
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![BU of 8c6q by Molmil](/molmil-images/mine/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
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![BU of 8c6p by Molmil](/molmil-images/mine/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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7XGP
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![BU of 7xgp by Molmil](/molmil-images/mine/7xgp) | Human renin in complex with compound3 | 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 | 2022-09-07 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor. J.Med.Chem., 65, 2022
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7XGO
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![BU of 7xgo by Molmil](/molmil-images/mine/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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7XGK
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![BU of 7xgk by Molmil](/molmil-images/mine/7xgk) | Human renin in complex with compound1 | 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 (2.4 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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7VE2
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![BU of 7ve2 by Molmil](/molmil-images/mine/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
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![BU of 7ve0 by Molmil](/molmil-images/mine/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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7TBE
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![BU of 7tbe by Molmil](/molmil-images/mine/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
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![BU of 7tbd by Molmil](/molmil-images/mine/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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7TBC
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![BU of 7tbc by Molmil](/molmil-images/mine/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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7TBB
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![BU of 7tbb by Molmil](/molmil-images/mine/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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7RY7
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![BU of 7ry7 by Molmil](/molmil-images/mine/7ry7) | |
7QYH
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![BU of 7qyh by Molmil](/molmil-images/mine/7qyh) | |
7QN4
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![BU of 7qn4 by Molmil](/molmil-images/mine/7qn4) | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 14) | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | 登録日 | 2021-12-20 | 公開日 | 2022-08-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QN3
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![BU of 7qn3 by Molmil](/molmil-images/mine/7qn3) | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 13) | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | 登録日 | 2021-12-20 | 公開日 | 2022-08-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QN2
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![BU of 7qn2 by Molmil](/molmil-images/mine/7qn2) | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 12) | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | 登録日 | 2021-12-20 | 公開日 | 2022-08-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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