3PI5
 
 | | Crystal Structure of Human Beta Secretase in Complex with BFG356 | | Descriptor: | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2010-11-05 | | Release date: | 2011-03-23 | | Last modified: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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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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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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2Q11
 | | Structure of BACE complexed to compound 1 | | Descriptor: | 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE, Beta-secretase 1 | | Authors: | Sharff, A.J. | | Deposit date: | 2007-05-23 | | Release date: | 2007-08-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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2Q15
 | | Structure of BACE complexed to compound 3a | | Descriptor: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE, Beta-secretase 1 | | Authors: | Sharff, A.J. | | Deposit date: | 2007-05-23 | | Release date: | 2007-08-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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5QCP
 | | Crystal structure of BACE complex with BMC018 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[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 (2.45 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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5QD8
 | | Crystal structure of BACE complex with BMC003 | | Descriptor: | (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | | Authors: | Ostermann, N, 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 (2.45 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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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 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | 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. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | 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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2OHS
 | | X-ray crystal structure of beta secretase complexed with compound 6b | | 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 (2.45 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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5QD3
 | | Crystal structure of BACE complex with BMC010 | | Descriptor: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[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 (2.46 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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5DQC
 | | Co-crystal of BACE1 with compound 0211 | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | | Deposit date: | 2015-09-14 | | Release date: | 2016-02-17 | | Last modified: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (2.4651 Å) | | Cite: | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.
Chem Sci, 7, 2016
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3HW1
 | | Structure of Bace (beta secretase) in complex with ligand EV2 | | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-17 | | Release date: | 2009-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3RSX
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5MCO
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE | | Descriptor: | BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-09-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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3TPL
 | | APO Structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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5QD2
 | | Crystal structure of BACE complex with BMC017 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[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 (2.5 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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2P83
 | | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2007-03-21 | | Release date: | 2007-06-19 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | Descriptor: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Authors: | Hong, L, Ghosh, A.K, Tang, J. | | Deposit date: | 2007-03-12 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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3BUG
 | | BACE-1 complexed with compound 3 | | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, 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 (2.5 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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2FDP
 | | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | | Deposit date: | 2005-12-14 | | Release date: | 2006-01-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
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3VV8
 | | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2012-07-17 | | Release date: | 2012-10-24 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
J.Med.Chem., 55, 2012
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3RSV
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2WJO
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2ZHR
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