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3Q6Y	Endothiapepsin in complex with a pyrrolidine based inhibitor Descriptor: (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate), DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Koester, H, Heine, A, Klebe, G. Deposit date: 2011-01-04 Release date: 2012-01-04 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.351 Å) Cite: Endothiapepsin in complex with a pyrrolidine based inhibitor To be Published
3QRV	Crystal structure of plasmepsin I (PMI) from Plasmodium falciparum Descriptor: Plasmepsin-1 Authors: Bhaumik, P, Gustchina, A, Wlodawer, A. Deposit date: 2011-02-18 Release date: 2011-05-11 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum. J.Struct.Biol., 175, 2011
3QVC	Crystal structure of histo-aspartic protease (HAP) zymogen from Plasmodium falciparum Descriptor: 1,2-ETHANEDIOL, Histo-aspartic protease Authors: Bhaumik, P, Gustchina, A, Wlodawer, A. Deposit date: 2011-02-25 Release date: 2011-10-12 Last modified: 2011-11-30 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum. Biochemistry, 50, 2011
3RU1	Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide Descriptor: 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide, Beta-secretase 1, GLYCEROL, ... Authors: Sickmier, E.A. Deposit date: 2011-05-04 Release date: 2011-08-31 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.3 Å) Cite: From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1). J.Med.Chem., 54, 2011
3U6A	Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors Descriptor: Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION Authors: Spurlino, J.C, Alexander, R.S. Deposit date: 2011-10-12 Release date: 2011-11-09 Last modified: 2013-09-04 Method: X-RAY DIFFRACTION (2.199 Å) Cite: Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
3OHH	Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide Descriptor: Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... Authors: Muckelbauer, J.K. Deposit date: 2010-08-17 Release date: 2011-04-06 Last modified: 2017-11-08 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
3WB4	Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one Descriptor: (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... Authors: Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. Deposit date: 2013-05-13 Release date: 2013-10-02 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
3OHF	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ... Authors: Muckelbauer, J.K. Deposit date: 2010-08-17 Release date: 2011-04-06 Last modified: 2017-03-01 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
3S7L	Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors Descriptor: (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 Authors: Chopra, R, Olland, A, Svenson, K. Deposit date: 2011-05-26 Release date: 2011-08-31 Method: X-RAY DIFFRACTION (2.162 Å) Cite: New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region. Bioorg.Med.Chem.Lett., 21, 2011
3RVI	Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide Descriptor: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, GLYCEROL, ... Authors: Sickmier, E.A. Deposit date: 2011-05-06 Release date: 2011-08-31 Method: X-RAY DIFFRACTION (2.65 Å) Cite: From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1). J.Med.Chem., 54, 2011
3SFC	Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Renin, ... Authors: Scheiper, B, Matter, H, Steinhagen, H, Bocskei, Z, Fleury, V, McCort, G. Deposit date: 2011-06-13 Release date: 2011-08-31 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structure-based optimization of potent 4- and 6-azaindole-3-carboxamides as renin inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
3SKG	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide Descriptor: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 Authors: Muckelbauer, J.K. Deposit date: 2011-06-22 Release date: 2011-09-07 Last modified: 2012-12-05 Method: X-RAY DIFFRACTION (2.88 Å) Cite: Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
3WZ8	Endothiapepsin in complex with Gewald reaction-derived inhibitor (8) Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Kuhnert, M, Steuber, H, Diederich, W.E. Deposit date: 2014-09-19 Release date: 2015-08-05 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
3ZKS	BACE2 XAPERONE COMPLEX WITH INHIBITOR Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, XA4813 Authors: Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. Deposit date: 2013-01-24 Release date: 2013-05-29 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
3ZKN	BACE2 FAB INHIBITOR COMPLEX Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, DIMETHYL SULFOXIDE, ... Authors: Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. Deposit date: 2013-01-23 Release date: 2013-05-29 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2 Å) Cite: Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
3WZ6	Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Kuhnert, M, Steuber, H, Diederich, W.E. Deposit date: 2014-09-19 Release date: 2015-08-05 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.404 Å) Cite: Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
7QYH	Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor Descriptor: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one, Plasmepsin II Authors: Bobrovs, R, Jaudzems, K. Deposit date: 2022-01-28 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (3.33 Å) Cite: Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials. J.Chem.Inf.Model., 62, 2022
7QLU	Endothiapepsin apo at 100K Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLT	Endothiapepsin in complex with ligand TL00150 in 10% DMSO at 100K Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.39 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QN3	Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 13) Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLY	Endothiapepsin apo at 298K Descriptor: Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLZ	Endothiapepsin in 5% DMSO at 298 K Descriptor: Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLW	Endothiapepsin in 10% DMSO at 100 K Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLV	Endothiapepsin in 5% DMSO at 100 K Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
7QLX	Endothiapepsin in 20% DMSO at 100 K Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin Authors: Huang, C.Y, Aumonier, S, Wang, M. Deposit date: 2021-12-20 Release date: 2022-08-17 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.39 Å) Cite: Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022

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