2WF0
| Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
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2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | 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 | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-17 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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8Q0V
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q0W
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q10
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125) | Descriptor: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q12
| Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | Descriptor: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q14
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q13
| Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | Descriptor: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8PXI
| Crystal structure of Endothiapepsin soaked with FRG283 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-23 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q11
| Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126) | Descriptor: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q0X
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q0Y
| Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-085.1) | Descriptor: | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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8Q0Z
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089) | Descriptor: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-07-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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2APR
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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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8Q4B
| Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) | Descriptor: | (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | Deposit date: | 2023-08-05 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
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1YX9
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2ANL
| X-ray crystal structure of the aspartic protease plasmepsin 4 from the malarial parasite plasmodium malariae bound to an allophenylnorstatine based inhibitor | Descriptor: | (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide, plasmepsin IV | Authors: | Clemente, J.C, Govindasamy, L, Madabushi, A, Fisher, S.Z, Moose, R.E, Yowell, C.A, Hidaka, K, Kimura, T, Hayashi, Y, Kiso, Y, Agbandje-McKenna, M, Dame, J.B, Dunn, B.M, McKenna, R. | Deposit date: | 2005-08-11 | Release date: | 2006-04-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor. Acta Crystallogr.,Sect.D, 62, 2006
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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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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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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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1ZAP
| SECRETED ASPARTIC PROTEASE FROM C. ALBICANS | Descriptor: | N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-L-norleucinamide, SECRETED ASPARTIC PROTEINASE, ZINC ION | Authors: | Abad-Zapatero, C, Muchmore, S.W. | Deposit date: | 1996-01-16 | Release date: | 1997-04-21 | Last modified: | 2012-01-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: implications for the design of antifungal agents. Protein Sci., 5, 1996
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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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5I3Y
| Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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