4GJ6
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![BU of 4gj6 by Molmil](/molmil-images/mine/4gj6) | Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GJD
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![BU of 4gjd by Molmil](/molmil-images/mine/4gjd) | Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | Descriptor: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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6BFD
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![BU of 6bfd by Molmil](/molmil-images/mine/6bfd) | BACE crystal structure with hydroxy pyrrolidine inhibitor | Descriptor: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2017-10-26 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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6BFW
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![BU of 6bfw by Molmil](/molmil-images/mine/6bfw) | BACE crystal structure with hydroxy morpholine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Authors: | Timm, D.E. | Deposit date: | 2017-10-27 | Release date: | 2017-11-15 | Last modified: | 2017-12-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J. Med. Chem., 60, 2017
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4H1E
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![BU of 4h1e by Molmil](/molmil-images/mine/4h1e) | |
1RNE
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![BU of 1rne by Molmil](/molmil-images/mine/1rne) | |
1UH7
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![BU of 1uh7 by Molmil](/molmil-images/mine/1uh7) | |
1UH9
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![BU of 1uh9 by Molmil](/molmil-images/mine/1uh9) | |
6C2I
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![BU of 6c2i by Molmil](/molmil-images/mine/6c2i) | |
1UH8
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![BU of 1uh8 by Molmil](/molmil-images/mine/1uh8) | |
6DHC
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![BU of 6dhc by Molmil](/molmil-images/mine/6dhc) | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Mesecar, A.D, Lendy, E.K. | Deposit date: | 2018-05-19 | Release date: | 2018-07-25 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand. Bioorg. Med. Chem. Lett., 28, 2018
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6APR
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6DMI
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![BU of 6dmi by Molmil](/molmil-images/mine/6dmi) | A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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1TQF
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![BU of 1tqf by Molmil](/molmil-images/mine/1tqf) | Crystal structure of human Beta secretase complexed with inhibitor | Descriptor: | 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1 | Authors: | Munshi, S, Chen, Z, Kuo, L. | Deposit date: | 2004-06-17 | Release date: | 2004-11-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases. J.Med.Chem., 47, 2004
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1SMR
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![BU of 1smr by Molmil](/molmil-images/mine/1smr) | |
1SGZ
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![BU of 1sgz by Molmil](/molmil-images/mine/1sgz) | |
6JSF
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![BU of 6jsf by Molmil](/molmil-images/mine/6jsf) | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6JT3
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![BU of 6jt3 by Molmil](/molmil-images/mine/6jt3) | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-10-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J.Med.Chem., 62, 2019
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6JSG
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![BU of 6jsg by Molmil](/molmil-images/mine/6jsg) | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6JSZ
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![BU of 6jsz by Molmil](/molmil-images/mine/6jsz) | BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 2, CHLORIDE ION, N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6JT4
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![BU of 6jt4 by Molmil](/molmil-images/mine/6jt4) | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden. Chemmedchem, 14, 2019
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6JSE
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![BU of 6jse by Molmil](/molmil-images/mine/6jse) | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6JSN
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![BU of 6jsn by Molmil](/molmil-images/mine/6jsn) | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6KUC
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![BU of 6kuc by Molmil](/molmil-images/mine/6kuc) | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 2) | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | Deposit date: | 2019-08-31 | Release date: | 2020-05-27 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway. Febs J., 288, 2021
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6KUD
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![BU of 6kud by Molmil](/molmil-images/mine/6kud) | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 3) | Descriptor: | GLYCEROL, HAP protein | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | Deposit date: | 2019-08-31 | Release date: | 2020-05-27 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway. Febs J., 288, 2021
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