1LS5
 
 | | Crystal structure of plasmepsin IV from P. falciparum in complex with pepstatin A | | Descriptor: | Pepstatin, plasmepsin IV | | Authors: | Asojo, O.A, Gulnik, S.V, Afonina, E, Yu, B, Ellman, J.A, Haque, T.S, Silva, A.M. | | Deposit date: | 2002-05-16 | | Release date: | 2002-06-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
J.Mol.Biol., 327, 2003
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6APR
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1OEX
 | | Atomic Resolution Structure of Endothiapepsin in Complex with a Hydroxyethylene Transition State Analogue Inhibitor H261 | | Descriptor: | ENDOTHIAPEPSIN, GLYCEROL, INHIBITOR H261, ... | | Authors: | Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B. | | Deposit date: | 2003-03-31 | | Release date: | 2003-04-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
Protein Sci., 12, 2003
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1OEW
 | | ATOMIC RESOLUTION STRUCTURE OF NATIVE ENDOTHIAPEPSIN | | Descriptor: | ENDOTHIAPEPSIN, GLYCEROL, SERINE, ... | | Authors: | Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B. | | Deposit date: | 2003-03-31 | | Release date: | 2003-04-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
Protein Sci., 12, 2003
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6BFX
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-27 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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6BFE
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-26 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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1LYB
 | | CRYSTAL STRUCTURES OF NATIVE AND INHIBITED FORMS OF HUMAN CATHEPSIN D: IMPLICATIONS FOR LYSOSOMAL TARGETING AND DRUG DESIGN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CATHEPSIN D, PEPSTATIN, ... | | Authors: | Baldwin, E.T, Bhat, T.N, Gulnik, S, Erickson, J.W. | | Deposit date: | 1993-04-22 | | Release date: | 1994-01-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of native and inhibited forms of human cathepsin D: implications for lysosomal targeting and drug design.
Proc.Natl.Acad.Sci.USA, 90, 1993
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6BFD
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, Beta-secretase 1, GLYCEROL | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-26 | | Release date: | 2017-11-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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1M4H
 | | Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3 | | Descriptor: | Inhibitor OM00-3, beta-Secretase | | Authors: | Hong, L, Turner, R.T, Koelsch, G, Ghosh, A.K, Tang, J. | | Deposit date: | 2002-07-02 | | Release date: | 2002-08-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Memapsin 2 (beta-Secretase) in Complex with Inhibitor OM00-3
Biochemistry, 41, 2002
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6BFW
 | | BACE crystal structure with hydroxy morpholine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-27 | | Release date: | 2017-11-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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1ME6
 | | CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR | | Descriptor: | 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER, Plasmepsin II | | Authors: | Freire, E, Nezami, A.G, Amzel, L.M. | | Deposit date: | 2002-08-08 | | Release date: | 2004-01-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR
TO BE PUBLISHED
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1OD1
 | | Endothiapepsin PD135,040 complex | | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | | Authors: | Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Cooper, J.B. | | Deposit date: | 2003-02-12 | | Release date: | 2003-06-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | The Structure of Endothiapepsin Complexed with the Gem-Diol Inhibitor Pd-135,040 at 1.37 A
Acta Crystallogr.,Sect.D, 59, 2003
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6C2I
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4Z22
 | | structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A | | Descriptor: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2 | | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | | Deposit date: | 2015-03-28 | | Release date: | 2016-01-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
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4ZE6
 | | Endothiapepsin in complex with fragment B39 | | Descriptor: | 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-04-20 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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3D91
 | | Human renin in complex with remikiren | | Descriptor: | DIMETHYL SULFOXIDE, Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide, Renin | | Authors: | Prade, L, Bezencon, O, Bur, D, Weller, T, Fischli, W, Remen, L. | | Deposit date: | 2008-05-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human renin in complex with remikiren
to be published
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7BKY
 | | Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ... | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector
To Be Published
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7BKR
 | | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector
To Be Published
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7BKS
 | | 100K endothiapepsin structure obtained in presence of 40 mM DMSO | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO
To Be Published
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7BKV
 | | Endothiapepsin structure obtained at 100K with fragment AC39729 bound | | Descriptor: | 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound
To Be Published
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7BKU
 | | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound
To Be Published
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7BKZ
 | | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector
To Be Published
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4ZEA
 | | Endothiapepsin in complex with fragment B91 | | Descriptor: | 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-04-20 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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3DUY
 | | Crystal structure of human beta-secretase in complex with NVP-AFJ144 | | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2008-07-18 | | Release date: | 2009-02-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3DV1
 | | Crystal structure of human beta-secretase in complex with NVP-ARV999 | | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2008-07-18 | | Release date: | 2009-02-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
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