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: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Memapsin 2 (beta-Secretase) in Complex with Inhibitor OM00-3
Biochemistry, 41, 2002
|
|
1LYA
 | | 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, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Baldwin, E.T, Bhat, T.N, Gulnik, S, Erickson, J.W. | | Deposit date: | 1993-04-22 | | Release date: | 1994-01-31 | | Last modified: | 2020-07-29 | | 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
|
|
1MIQ
 | | Crystal structure of proplasmepsin from the human malarial pathogen Plasmodium vivax | | Descriptor: | plasmepsin | | Authors: | Bernstein, N.K, Cherney, M.M, Yowell, C.A, Dame, J.B, James, M.N. | | Deposit date: | 2002-08-23 | | Release date: | 2002-09-18 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the activation of P. vivax plasmepsin.
J.Mol.Biol., 329, 2003
|
|
1LYW
 | | CATHEPSIN D AT PH 7.5 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CATHEPSIN D | | Authors: | Lee, A.Y, Gulnik, S.V, Erickson, J.W. | | Deposit date: | 1998-06-30 | | Release date: | 1999-07-22 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conformational switching in an aspartic proteinase.
Nat.Struct.Biol., 5, 1998
|
|
1MPP
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES. V. STRUCTURE AND REFINEMENT AT 2.0 ANGSTROMS RESOLUTION OF THE ASPARTIC PROTEINASE FROM MUCOR PUSILLUS | | Descriptor: | PEPSIN, SULFATE ION | | Authors: | Newman, M, Watson, F, Roychowdhury, P, Jones, H, Badasso, M, Cleasby, A, Wood, S.P, Tickle, I.J, Blundell, T.L. | | Deposit date: | 1992-02-19 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray analyses of aspartic proteinases. V. Structure and refinement at 2.0 A resolution of the aspartic proteinase from Mucor pusillus.
J.Mol.Biol., 230, 1993
|
|
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: | 2017-10-11 | | 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
|
|
7AGB
 | | Protease Sapp1p from Candida parapsilosis in complex with KB70 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Candidapepsin, ... | | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | | Deposit date: | 2020-09-22 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
|
|
7AGE
 | |
7B1E
 | | BACE1 IN COMPLEX WITH compound 3 (NB-641) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-24 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
|
|
7AGD
 | | Protease Sapp1p from Candida parapsilosis in complex with KB75 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | | Deposit date: | 2020-09-22 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
|
|
7AGC
 | | Protease Sapp1p from Candida parapsilosis in complex with KB74 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | | Deposit date: | 2020-09-22 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis .
J Enzyme Inhib Med Chem, 36, 2021
|
|
7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
|
|
7B1Q
 | | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
|
|
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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound
To Be Published
|
|
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: | 2024-01-31 | | 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
|
|
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: | 2024-01-31 | | 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
|
|
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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO
To Be Published
|
|
7BKW
 | | Endothiapepsin structure obtained at 100K with fragment BTB09871 bound | | Descriptor: | CHLORIDE ION, 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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment BTB09871 bound
To Be Published
|
|
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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound
To Be Published
|
|
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: | 2024-01-31 | | 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
|
|
7DCZ
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | | Deposit date: | 2020-10-27 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
|
|
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
|
|
7D5U
 | | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | | 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: | 2020-09-28 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (2.04 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
|
|
7D2V
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-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 (2.1 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
|
|
7D5B
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE 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: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (1.31 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
|
|
