4D89
 
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]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 | | Method: | X-RAY DIFFRACTION (1.65 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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4CMS
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES IV. STRUCTURE AND REFINEMENT AT 2.2 ANGSTROMS RESOLUTION OF BOVINE CHYMOSIN | | Descriptor: | CHYMOSIN B | | Authors: | Newman, M, Frazao, C, Khan, G, Tickle, I.J, Blundell, T.L, Safro, M, Andreeva, N, Zdanov, A. | | Deposit date: | 1991-11-01 | | Release date: | 1991-11-07 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray analyses of aspartic proteinases. IV. Structure and refinement at 2.2 A resolution of bovine chymosin.
J.Mol.Biol., 221, 1991
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2WEZ
 | | Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE | | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
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2QMF
 | | Structure of BACE Bound to SCH735310 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-11 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3ZLQ
 | | BACE2 XAPERONE COMPLEX | | Descriptor: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813 | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-01 | | Last modified: | 2013-06-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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3ZKI
 | | BACE2 MUTANT STRUCTURE WITH LIGAND | | Descriptor: | 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2 | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | Deposit date: | 2013-01-23 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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4D85
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, IODIDE ION | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.65 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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4D88
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 | | Descriptor: | (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]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 | | Method: | X-RAY DIFFRACTION (1.7 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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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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2QMD
 | | Structure of BACE Bound to SCH722924 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-11 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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2QZX
 | | Secreted aspartic proteinase (Sap) 5 from Candida albicans | | Descriptor: | Candidapepsin-5, Pepstatin | | Authors: | Lee, J.H, Ruge, E, Borelli, C, Maskos, K, Huber, R. | | Deposit date: | 2007-08-17 | | Release date: | 2008-07-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structures of Sap1 and Sap5: Structural comparison of the secreted aspartic proteinases from Candida albicans.
Proteins, 72, 2008
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4CKU
 | | Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor | | Descriptor: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2 | | Authors: | Tars, K, Leitans, J, Jaudzems, K. | | Deposit date: | 2014-01-08 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit.
Acs Med.Chem.Lett., 5, 2014
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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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4B00
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
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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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4B05
 | | Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease | | Descriptor: | (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | | Authors: | Jeppsson, F, Eketjall, S, Janson, J, Karlstrom, S, Gustavsson, S, Olsson, L.L, Radesater, A.C, Ploeger, B, Cebers, G, Kolmodin, K, Swahn, B.M, von Berg, S, Bueters, T, Falting, J. | | Deposit date: | 2012-06-28 | | Release date: | 2012-10-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD3839, a potent and selective BACE1 inhibitor clinical candidate for the treatment of Alzheimer disease.
J. Biol. Chem., 287, 2012
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4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DUS
 | | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Sickmier, E.A. | | Deposit date: | 2012-02-22 | | Release date: | 2012-10-10 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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4DVF
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | | Deposit date: | 2012-02-23 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3TNE
 | | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir | | Descriptor: | RITONAVIR, Secreted aspartic protease | | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Pachl, P, Pichova, I, Rezacova, P. | | Deposit date: | 2011-09-01 | | Release date: | 2012-03-07 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir.
J Enzyme Inhib Med Chem, 27, 2012
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | Descriptor: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | Authors: | Spurlino, J.C, Alexander, R.S. | | Deposit date: | 2011-10-12 | | Release date: | 2011-11-09 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3SKF
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3T6I
 | | Endothiapepsin in complex with an azepin derivative | | Descriptor: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Endothiapepsin in complex with an azepin derivative
To be Published
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3S2O
 | | Fragment based discovery and optimisation of bace-1 inhibitors | | Descriptor: | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION | | Authors: | Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J. | | Deposit date: | 2011-05-17 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3T7P
 | | Endothiapepsin in complex with a hydrazide derivative | | Descriptor: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-07-30 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Endothiapepsin in complex with a hydrazide derivative
To be Published
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