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3S2O	Fragment based discovery and optimisation of bace-1 inhibitors Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION Authors: Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J. Deposit date: 2011-05-17 Release date: 2011-06-01 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Fragment-based discovery and optimization of BACE1 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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
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
3RTN	Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide Descriptor: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide, Beta-secretase 1, GLYCEROL, ... Authors: Sickmier, E.A. Deposit date: 2011-05-03 Release date: 2011-08-31 Method: X-RAY DIFFRACTION (2.7 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
3RTM	Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide Descriptor: 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide, Beta-secretase 1, GLYCEROL, ... Authors: Sickmier, E.A. Deposit date: 2011-05-03 Release date: 2011-08-31 Method: X-RAY DIFFRACTION (2.76 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
3RTH	Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3-Dimethylbut-1-ynyl)phenyl)quinolin-2-amine Descriptor: 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine, Beta-secretase 1, IODIDE ION Authors: Sickmier, E.A. Deposit date: 2011-05-03 Release date: 2011-08-31 Last modified: 2017-11-08 Method: X-RAY DIFFRACTION (2.7 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
3RSX	Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3-yl)quinolin-2-amine Descriptor: 6-(thiophen-3-yl)quinolin-2-amine, Beta-secretase 1, IODIDE ION Authors: Sickmier, E.A. Deposit date: 2011-05-02 Release date: 2011-08-31 Method: X-RAY DIFFRACTION (2.48 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
3RSV	Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide Descriptor: (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... Authors: Sickmier, E.A. Deposit date: 2011-05-02 Release date: 2011-08-31 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.5 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
3R2F	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)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-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 Authors: Muckelbauer, J.K. Deposit date: 2011-03-14 Release date: 2011-08-31 Last modified: 2019-07-17 Method: X-RAY DIFFRACTION (2.53 Å) Cite: Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE). Bioorg.Med.Chem.Lett., 21, 2011
3R1G	Structure Basis of Allosteric Inhibition of BACE1 by an Exosite-Binding Antibody Descriptor: Beta-secretase 1, FAB of YW412.8.31 antibody heavy chain, FAB of YW412.8.31 antibody light chain Authors: Wang, W, Rouge, L, Wu, P, Chiu, C, Chen, Y, Wu, Y, Watts, R.J. Deposit date: 2011-03-10 Release date: 2011-06-08 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.8 Å) Cite: A Therapeutic Antibody Targeting BACE1 Inhibits Amyloid-{beta} Production in Vivo. Sci Transl Med, 3, 2011
3QVI	Crystal structure of KNI-10395 bound histo-aspartic protease (HAP) from Plasmodium falciparum Descriptor: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... Authors: Bhaumik, P, Gustchina, A, Wlodawer, A. Deposit date: 2011-02-25 Release date: 2011-10-12 Last modified: 2013-09-04 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum. Biochemistry, 50, 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
3QS1	Crystal structure of KNI-10006 complex of Plasmepsin I (PMI) from Plasmodium falciparum Descriptor: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Plasmepsin-1 Authors: Bhaumik, P, Gustchina, A, Wlodawer, A. Deposit date: 2011-02-19 Release date: 2011-05-11 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum. J.Struct.Biol., 175, 2011
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
3QI1	Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors Descriptor: Beta-secretase 1, N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide Authors: Yao, N. Deposit date: 2011-01-26 Release date: 2012-03-28 Last modified: 2013-12-18 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: prime side chromane-containing inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
3QBH	Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors Descriptor: (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 Authors: Rondeau, J.M. Deposit date: 2011-01-13 Release date: 2011-03-23 Last modified: 2017-10-11 Method: X-RAY DIFFRACTION (2.24 Å) Cite: Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
3Q70	Secreted aspartic protease in complex with ritonavir Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, Candidapepsin-2, RITONAVIR, ... 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 (1.4 Å) Cite: The bindingmode of HIV-1 protease inhibitors to pepsin-like aspartic proteinases To be Published
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
3Q5H	Clinically Useful Alkyl Amine Renin Inhibitors Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... Authors: Wu, Z, McKeever, B.M. Deposit date: 2010-12-28 Release date: 2011-11-30 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.16 Å) Cite: Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
3Q4B	Clinically Useful Alkyl Amine Renin Inhibitors Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... Authors: Wu, Z, McKeever, B.M. Deposit date: 2010-12-23 Release date: 2011-11-30 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.19 Å) Cite: Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
3Q3T	Alkyl Amine Renin Inhibitors: Filling S1 from S3 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... Authors: Wu, Z, McKeever, B. Deposit date: 2010-12-22 Release date: 2011-08-03 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket. Bioorg.Med.Chem.Lett., 21, 2011
3PWW	Endothiapepsin in complex with saquinavir Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL Authors: Koester, H, Heine, A, Klebe, G. Deposit date: 2010-12-09 Release date: 2011-12-14 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.22 Å) Cite: Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
3PVK	Secreted aspartic protease 2 in complex with benzamidine Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... Authors: Koester, H, Heine, A, Klebe, G. Deposit date: 2010-12-07 Release date: 2011-12-07 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.27 Å) Cite: Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
3PSY	Endothiapepsin in complex with an inhibitor based on the Gewald reaction Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... Authors: Koester, H, Heine, A, Klebe, G. Deposit date: 2010-12-02 Release date: 2011-12-07 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
3PSG	THE HIGH RESOLUTION CRYSTAL STRUCTURE OF PORCINE PEPSINOGEN Descriptor: PEPSINOGEN Authors: Hartsuck, J.A, Koelsch, G, Remington, S.J. Deposit date: 1991-09-03 Release date: 1993-01-15 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (1.65 Å) Cite: The high-resolution crystal structure of porcine pepsinogen. Proteins, 13, 1992

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