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6EJ3
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BU of 6ej3 by Molmil
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
5MB7
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BU of 5mb7 by Molmil
Cocktail experiment B: fragments 224 and 236 at 50mM concentration
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
5MLG
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BU of 5mlg by Molmil
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
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
5MB3
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BU of 5mb3 by Molmil
Fragment 333 at a concentration of 50mM in complex with Endothiapepsin
Descriptor: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.049 Å)
Cite:Comparison of cocktails versus single soaking experiments
To Be Published
5MCQ
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BU of 5mcq by Molmil
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
5MBW
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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
5MCO
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BU of 5mco by Molmil
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
6UJ0
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BU of 6uj0 by Molmil
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
6SCV
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BU of 6scv by Molmil
Endothiapepsin in complex with ligand 69
Descriptor: Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
Authors:Magari, F, Heine, A, Klebe, G.
Deposit date:2019-07-25
Release date:2020-08-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Endothiapepsin in complex with ligand 69
To Be Published
6UWP
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BU of 6uwp by Molmil
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
6UJ1
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BU of 6uj1 by Molmil
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
6UVV
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BU of 6uvv by Molmil
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
6UVP
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BU of 6uvp by Molmil
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
6UWV
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BU of 6uwv by Molmil
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
6UVY
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BU of 6uvy by Molmil
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
4LXK
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BU of 4lxk by Molmil
Crystal Structure of Human Beta Secretase in Complex with compound 11d
Descriptor: (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL
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 (2.05 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
8CIK
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BU of 8cik by Molmil
Altai wapiti (Cervus elaphus sibiricus) chymosin at 2.2 A resolution
Descriptor: Chymosin, GLYCEROL
Authors:Diusenova, S.E, Shevtsov, M.B, Borshchevskiy, V.I, Belenkaya, S.V, Kolybalov, D.S, Arkhipov, S.G, Volosnikova, E.A, Elchaninov, V.V, Shcherbakov, D.N.
Deposit date:2023-02-09
Release date:2023-03-08
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Altai wapiti (Cervus elaphus sibiricus) chymosin at 2.2 A resolution
To Be Published
4LXA
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BU of 4lxa by Molmil
Crystal Structure of Human Beta Secretase in Complex with Compound 11a
Descriptor: (1R,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, GLYCEROL, ...
Authors:Rondeau, J.M, Bourgier, E.
Deposit date:2013-07-29
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.95 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
4LP9
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BU of 4lp9 by Molmil
Endothiapepsin complexed with Phe-reduced-Tyr peptide.
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION, ...
Authors:Guo, J, Cooper, J.B, Wood, S.P.
Deposit date:2013-07-15
Release date:2014-01-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The structure of endothiapepsin complexed with a Phe-Tyr reduced-bond inhibitor at 1.35 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 70, 2014
8C6P
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BU of 8c6p by Molmil
Fragment screening hit I bound to endothiapepsin
Descriptor: 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL
Authors:Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
Deposit date:2023-01-12
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
8C6Q
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BU of 8c6q by Molmil
Fragment screening hit II bound to endothiapepsin
Descriptor: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL
Authors:Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
Deposit date:2023-01-12
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
8C71
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BU of 8c71 by Molmil
Pyrrolidine fragment 5b bound to endothiapepsin
Descriptor: (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL
Authors:Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
Deposit date:2023-01-12
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
8C72
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BU of 8c72 by Molmil
Pyrrolidine fragment 10b bound to endothiapepsin
Descriptor: (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL
Authors:Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
Deposit date:2023-01-12
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
8C70
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BU of 8c70 by Molmil
Pyrrolidine fragment 1 bound to endothiapepsin
Descriptor: (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin
Authors:Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
Deposit date:2023-01-12
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023

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PDB entries from 2024-09-18

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