5HDX
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5HE4
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![BU of 5he4 by Molmil](/molmil-images/mine/5he4) | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
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5HU1
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![BU of 5hu1 by Molmil](/molmil-images/mine/5hu1) | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
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2ER7
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![BU of 2er7 by Molmil](/molmil-images/mine/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
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![BU of 2er6 by Molmil](/molmil-images/mine/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
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![BU of 2er0 by Molmil](/molmil-images/mine/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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5DR8
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![BU of 5dr8 by Molmil](/molmil-images/mine/5dr8) | Endothiapepsin in complex with fragment 330 | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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2B8V
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![BU of 2b8v by Molmil](/molmil-images/mine/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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2B8L
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![BU of 2b8l by Molmil](/molmil-images/mine/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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5HDZ
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5HE7
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![BU of 5he7 by Molmil](/molmil-images/mine/5he7) | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | Descriptor: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | Authors: | Orth, P. | Deposit date: | 2016-01-05 | Release date: | 2016-03-16 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
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5HD0
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5HDU
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2EWY
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2F3F
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![BU of 2f3f by Molmil](/molmil-images/mine/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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5HDV
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5HE5
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![BU of 5he5 by Molmil](/molmil-images/mine/5he5) | |
5HCT
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![BU of 5hct by Molmil](/molmil-images/mine/5hct) | Endothiapepsin in complex with biacylhydrazone | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2016-07-20 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew.Chem.Int.Ed.Engl., 55, 2016
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2F3E
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![BU of 2f3e by Molmil](/molmil-images/mine/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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2FDP
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![BU of 2fdp by Molmil](/molmil-images/mine/2fdp) | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | Deposit date: | 2005-12-14 | Release date: | 2006-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J.Med.Chem., 49, 2006
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2G1Y
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![BU of 2g1y by Molmil](/molmil-images/mine/2g1y) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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2G1R
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![BU of 2g1r by Molmil](/molmil-images/mine/2g1r) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-14 | Release date: | 2006-06-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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2G94
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![BU of 2g94 by Molmil](/molmil-images/mine/2g94) | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | Descriptor: | Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE | Authors: | Hong, L, Ghosh, A, Tang, J. | Deposit date: | 2006-03-05 | Release date: | 2006-04-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors. J.Am.Chem.Soc., 128, 2006
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2G1O
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2G26
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![BU of 2g26 by Molmil](/molmil-images/mine/2g26) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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