7DCZ
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![BU of 7dcz by Molmil](/molmil-images/mine/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 | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | 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. | Deposit date: | 2020-10-27 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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5QD5
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![BU of 5qd5 by Molmil](/molmil-images/mine/5qd5) | Crystal structure of BACE complex with BMC009 | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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3BUH
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![BU of 3buh by Molmil](/molmil-images/mine/3buh) | BACE-1 complexed with compound 4 | Descriptor: | 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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2OHT
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![BU of 2oht by Molmil](/molmil-images/mine/2oht) | X-ray crystal structure of beta secretase complexed with compound 7 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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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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4KE0
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![BU of 4ke0 by Molmil](/molmil-images/mine/4ke0) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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5QCZ
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![BU of 5qcz by Molmil](/molmil-images/mine/5qcz) | Crystal structure of BACE complex with BMC015 | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4LXM
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![BU of 4lxm by Molmil](/molmil-images/mine/4lxm) | Crystal Structure of Human Beta Secretase in Complex with compound 12a | Descriptor: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-30 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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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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2ZJI
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![BU of 2zji by Molmil](/molmil-images/mine/2zji) | |
4BFD
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![BU of 4bfd by Molmil](/molmil-images/mine/4bfd) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | Authors: | Banner, D.W, Benz, J, Stihle, M. | Deposit date: | 2013-03-18 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
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3BRA
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![BU of 3bra by Molmil](/molmil-images/mine/3bra) | BACE-1 complexed with compound 1 | Descriptor: | 4-(2-aminoethyl)phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2007-12-21 | Release date: | 2008-03-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3BUF
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![BU of 3buf by Molmil](/molmil-images/mine/3buf) | BACE-1 complexed with compound 2 | Descriptor: | 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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2F3F
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![BU of 2f3f by Molmil](/molmil-images/mine/2f3f) | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2005-11-21 | Release date: | 2006-09-05 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J.Med.Chem., 49, 2006
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3CKP
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![BU of 3ckp by Molmil](/molmil-images/mine/3ckp) | Crystal structure of BACE-1 in complex with inhibitor | Descriptor: | (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1, CHLORIDE ION | Authors: | Min, K. | Deposit date: | 2008-03-16 | Release date: | 2008-06-03 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives Bioorg.Med.Chem.Lett., 18, 2008
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5QCS
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![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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2OHU
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![BU of 2ohu by Molmil](/molmil-images/mine/2ohu) | X-ray crystal structure of beta secretase complexed with compound 8b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2ZHT
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![BU of 2zht by Molmil](/molmil-images/mine/2zht) | Crystal structure of BACE1 at pH 4.5 | Descriptor: | Beta-secretase 1 | Authors: | Shimizu, H, Nukina, N. | Deposit date: | 2008-02-08 | Release date: | 2008-04-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008
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6NW3
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![BU of 6nw3 by Molmil](/molmil-images/mine/6nw3) | BACE1 in complex with a macrocyclic inhibitor | Descriptor: | 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 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-02-05 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.352 Å) | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry, 58, 2019
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3L3A
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![BU of 3l3a by Molmil](/molmil-images/mine/3l3a) | Bace-1 with the aminopyridine Compound 32 | Descriptor: | 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-12-16 | Release date: | 2010-04-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.362 Å) | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4BEK
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![BU of 4bek by Molmil](/molmil-images/mine/4bek) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D.W, Benz, J, Stihle, M. | Deposit date: | 2013-03-11 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
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4K8S
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![BU of 4k8s by Molmil](/molmil-images/mine/4k8s) | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-18 | Release date: | 2013-07-10 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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2ZHU
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![BU of 2zhu by Molmil](/molmil-images/mine/2zhu) | Crystal structure of BACE1 at pH 5.0 | Descriptor: | Beta-secretase 1 | Authors: | Shimizu, H, Nukina, N. | Deposit date: | 2008-02-08 | Release date: | 2008-04-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008
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3MSL
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![BU of 3msl by Molmil](/molmil-images/mine/3msl) | |
4D83
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![BU of 4d83 by Molmil](/molmil-images/mine/4d83) | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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