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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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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6ZZ2
 | | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-08-03 | | 公開日 | 2021-08-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.14885437 Å) | | 主引用文献 | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-09-14 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.0794636 Å) | | 主引用文献 | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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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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5YIA
 | | Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | | 著者 | Rathore, I, Mishra, V, Bhaumik, P. | | 登録日 | 2017-10-03 | | 公開日 | 2018-07-11 | | 最終更新日 | 2019-05-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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5YIE
 | | Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | | 著者 | Mishra, V, Rathore, I, Bhaumik, P. | | 登録日 | 2017-10-04 | | 公開日 | 2018-07-11 | | 最終更新日 | 2019-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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7AGB
 | | Protease Sapp1p from Candida parapsilosis in complex with KB70 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Candidapepsin, ... | | 著者 | Dostal, J, Heidingsfeld, O, Brynda, J. | | 登録日 | 2020-09-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
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7AGE
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7AGD
 | | Protease Sapp1p from Candida parapsilosis in complex with KB75 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Dostal, J, Heidingsfeld, O, Brynda, J. | | 登録日 | 2020-09-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
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7AGC
 | | Protease Sapp1p from Candida parapsilosis in complex with KB74 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Dostal, J, Heidingsfeld, O, Brynda, J. | | 登録日 | 2020-09-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
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7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | 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]phenyl]-5-bromanyl-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 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.77 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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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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7B1E
 | | BACE1 IN COMPLEX WITH compound 3 (NB-641) | | 分子名称: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | 著者 | Rondeau, J.M, Wirth, E. | | 登録日 | 2020-11-24 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-05-05 | | 実験手法 | X-RAY DIFFRACTION (1.62 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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5YIC
 | | Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | | 著者 | Mishra, V, Rathore, I, Bhaumik, P. | | 登録日 | 2017-10-03 | | 公開日 | 2018-07-11 | | 最終更新日 | 2019-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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5YGX
 | | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | | 登録日 | 2017-09-27 | | 公開日 | 2018-08-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization
J. Med. Chem., 61, 2018
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5YIB
 | | Crystal Structure of KNI-10743 bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | (4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | | 著者 | Rathore, I, Mishra, V, Bhaumik, P. | | 登録日 | 2017-10-03 | | 公開日 | 2018-07-11 | | 最終更新日 | 2019-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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5YID
 | | Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum | | 分子名称: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | | 著者 | Mishra, V, Rathore, I, Bhaumik, P. | | 登録日 | 2017-10-04 | | 公開日 | 2018-07-11 | | 最終更新日 | 2019-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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1SMR
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1UH7
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1UH9
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1UH8
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1RNE
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5VPM
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5VRP
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