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: | 2023-11-15 | | 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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2BJU
 | | Plasmepsin II complexed with a highly active achiral inhibitor | | Descriptor: | N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL), PLASMEPSIN II | | Authors: | Prade, L, Jones, A.F, Boss, C, Richards-Bildstein, S, Meyer, S, Binkert, C, Bur, D. | | Deposit date: | 2005-02-08 | | Release date: | 2005-04-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | X-Ray Structure of Plasmepsin II Complexed with a Potent Achiral Inhibitor.
J.Biol.Chem., 280, 2005
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2BKS
 | | crystal structure of Renin-PF00074777 complex | | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | | Deposit date: | 2005-02-18 | | Release date: | 2006-04-05 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2BKT
 | | crystal structure of renin-pf00257567 complex | | Descriptor: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | | Deposit date: | 2005-02-18 | | Release date: | 2006-04-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2B8L
 | | Crystal structure of human beta secretase complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Authors: | Munshi, S.K, Kuo, L. | | Deposit date: | 2005-10-07 | | Release date: | 2005-10-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2ASI
 | | ASPARTIC PROTEINASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ASPARTIC PROTEINASE, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yang, J, Jia, Z, Vandonselaar, M, Kepliakov, P.S.A, Quail, J.W. | | Deposit date: | 1995-12-09 | | Release date: | 1996-08-01 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of the aspartic proteinase from Rhizomucor miehei at 2.15 A resolution.
J.Mol.Biol., 268, 1997
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2ER9
 | | X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES. | | Descriptor: | ENDOTHIAPEPSIN, L363,564 | | Authors: | Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L. | | Deposit date: | 1990-10-20 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
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2B8V
 | | Crystal structure of human Beta-secretase complexed with L-L000430,469 | | Descriptor: | 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | | Authors: | Stachel, S.J, Coburn, C.A, Steele, T.G, Crouthamel, M.-C, Pietrak, B.L, Lai, M.-T, Holloway, M.K, Munshi, S.K, Graham, S.L, Vacca, J.P. | | Deposit date: | 2005-10-10 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformationally biased P3 amide replacements of beta-secretase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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2ER7
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES.III. THREE-DIMENSIONAL STRUCTURE OF ENDOTHIAPEPSIN COMPLEXED WITH A TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN AT 1.6 ANGSTROMS RESOLUTION | | Descriptor: | ENDOTHIAPEPSIN, SULFATE ION, TRANSITION-STATE ISOSTERE INHIBITOR OF RENIN | | Authors: | Veerapandian, B, Cooper, J.B, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-11-12 | | Release date: | 1991-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray analyses of aspartic proteinases. III Three-dimensional structure of endothiapepsin complexed with a transition-state isostere inhibitor of renin at 1.6 A resolution.
J.Mol.Biol., 216, 1990
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2ER6
 | | The structure of a synthetic pepsin inhibitor complexed with endothiapepsin. | | Descriptor: | ENDOTHIAPEPSIN, H-256 peptide | | Authors: | Cooper, J.B, Foundling, S.I, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-10-13 | | Release date: | 1991-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of a synthetic pepsin inhibitor complexed with endothiapepsin
Eur.J.Biochem., 169, 1987
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2ER0
 | | X-RAY STUDIES OF ASPARTIC PROTEINASE-STATINE INHIBITOR COMPLEXES | | Descriptor: | ENDOTHIAPEPSIN, L364,099 | | Authors: | Cooper, J.B, Foundling, S.I, Boger, J, Blundell, T.L. | | Deposit date: | 1990-10-20 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | X-ray studies of aspartic proteinase-statine inhibitor complexes.
Biochemistry, 28, 1989
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2EWY
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2F3F
 | | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
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2F3E
 | | Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
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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
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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: | 2024-01-31 | | 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
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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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound
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: | 2024-01-31 | | 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
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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: | 2024-01-31 | | 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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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
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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: | 2024-01-31 | | 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
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7D36
 | | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | | Deposit date: | 2020-09-18 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Eur.J.Med.Chem., 216, 2021
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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
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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
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7D5A
 | | Crystal Structure of BACE1 in 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 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: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 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
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