6XCY
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6XCT
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6WNY
| Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | 分子名称: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | 著者 | Whittington, D.A. | 登録日 | 2020-04-23 | 公開日 | 2020-06-03 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement. Bioorg.Med.Chem.Lett., 30, 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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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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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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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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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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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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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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6ROW
| Haemonchus galactose containing glycoprotein complex | 分子名称: | Cysteine Protease, Parasite pepsinogen, Putative zinc metallopeptidase | 著者 | Scarff, C.A, Thompson, R.F, Newlands, G.F.J, Jamson, H, Kennaway, C, da Silva, V.J, Rabelo, E.M, Song, C.F, Trinick, J, Smith, W.D, Muench, S.P. | 登録日 | 2019-05-13 | 公開日 | 2020-03-25 | 最終更新日 | 2020-04-22 | 実験手法 | ELECTRON MICROSCOPY (4.5 Å) | 主引用文献 | Structure of the protective nematode protease complex H-gal-GP and its conservation across roundworm parasites. Plos Pathog., 16, 2020
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6RON
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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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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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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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6QCB
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | 分子名称: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | 著者 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | 登録日 | 2018-12-27 | 公開日 | 2020-01-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 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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6QBH
| Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | 分子名称: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-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 (1.85 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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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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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 | 2024-10-09 | 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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6OD6
| Structure of BACE-1 in complex with Ligand 13 | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | 著者 | Shaffer, P.L. | 登録日 | 2019-03-26 | 公開日 | 2019-09-25 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads. Acs Med.Chem.Lett., 10, 2019
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6NW3
| BACE1 in complex with a macrocyclic inhibitor | 分子名称: | Beta-secretase 1, 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, SULFATE ION | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | 登録日 | 2019-02-05 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.352 Å) | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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6NV9
| BACE1 in complex with a macrocyclic inhibitor | 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 1, SULFATE ION | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | 登録日 | 2019-02-04 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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6NV7
| BACE1 in complex with a macrocyclic inhibitor | 分子名称: | (E)-N-(2-methylpropylidene)-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}-D-threoninamide, Beta-secretase 1 | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | 登録日 | 2019-02-04 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.132 Å) | 主引用文献 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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