3ZOV
 
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL 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 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | Deposit date: | 2013-02-25 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 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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3ZKQ
 | | BACE2 XAPERONE COMPLEX | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | Deposit date: | 2013-01-24 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.51 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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6UJ0
 | | Unbound BACE2 mutant structure | | Descriptor: | Beta-secretase 2, unidentified polypeptide | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-10-01 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6EJ3
 | | BACE1 compound 23 | | Descriptor: | (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine, Beta-secretase 1 | | Authors: | Johansson, P. | | Deposit date: | 2017-09-20 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
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6EQM
 | | Crystal Structure of Human BACE-1 in Complex with CNP520 | | Descriptor: | Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Wirth, E. | | Deposit date: | 2017-10-13 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
EMBO Mol Med, 10, 2018
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6UWP
 | | BACE-1 in complex with compound #32 | | Descriptor: | (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, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | 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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6UWV
 | | BACE-1 in complex with compound #34 | | Descriptor: | (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, ... | | Authors: | Hendle, J, Stout, S.L. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | 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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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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6UJ1
 | | BACE2 mutant in complex with a macrocyclic compound | | Descriptor: | (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 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-10-02 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6EJ2
 | | BACE1 compound 28 | | Descriptor: | Beta-secretase 1, compound 28 | | Authors: | Johansson, P. | | Deposit date: | 2017-09-20 | | Release date: | 2018-04-18 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
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6UVV
 | | BACE-1 in complex with compound #17 | | Descriptor: | (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, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 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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6E3Z
 | | Structure of Bace-1 in complex with Ligand 8 | | Descriptor: | Beta-secretase 1, N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide | | Authors: | Shaffer, P.L. | | Deposit date: | 2018-07-16 | | Release date: | 2019-09-11 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor
Acs Symp.Ser., 1307, 2020
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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5MB7
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5MLG
 | | Crystal structure of rat prorenin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Yan, Y, Read, R. | | Deposit date: | 2016-12-06 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of rat prorenin
To Be Published
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5MB6
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5MCQ
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, BACE-1 ACTIVE AND EXOSITE BINDING INHIBITOR, Beta-secretase 1 | | 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 (1.82 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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5MB3
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5MBW
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 | | Descriptor: | BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-09 | | Release date: | 2017-09-27 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.95 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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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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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
 | | 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
 | | 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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