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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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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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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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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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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7D5A
| Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-25 | 公開日 | 2021-03-31 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D5U
| BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | 分子名称: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-28 | 公開日 | 2021-03-31 | 最終更新日 | 2021-04-07 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D2X
| Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-17 | 公開日 | 2021-03-31 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D2V
| Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-17 | 公開日 | 2021-03-31 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7D5B
| BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-25 | 公開日 | 2021-03-31 | 最終更新日 | 2021-04-07 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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7DCZ
| Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | 登録日 | 2020-10-27 | 公開日 | 2021-03-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial. J.Med.Chem., 64, 2021
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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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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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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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5R1T
| PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry A07, DMSO-free | 分子名称: | (2-aminopyridin-3-yl)methanol, Endothiapepsin | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (1.187 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R28
| PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G08, DMSO-free | 分子名称: | Endothiapepsin, N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (1.019 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R2Q
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 14, DMSO-Free | 分子名称: | Endothiapepsin | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (1.038 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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