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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2H6S
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![BU of 2h6s by Molmil](/molmil-images/mine/2h6s) | Secreted aspartic proteinase (Sap) 3 from Candida albicans | Descriptor: | Candidapepsin-3, ZINC ION | Authors: | Ruge, E, Borelli, C, Maskos, K, Huber, R. | Deposit date: | 2006-06-01 | Release date: | 2007-06-12 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A. Proteins, 68, 2007
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2G22
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![BU of 2g22 by Molmil](/molmil-images/mine/2g22) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE, 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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2G1N
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![BU of 2g1n by Molmil](/molmil-images/mine/2g1n) | 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-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin | Authors: | Holsworth, D.D. | Deposit date: | 2006-02-14 | Release date: | 2006-06-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring BIOORG.MED.CHEM.LETT., 16, 2006
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2G21
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![BU of 2g21 by Molmil](/molmil-images/mine/2g21) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, 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 (2.2 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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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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2G20
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![BU of 2g20 by Molmil](/molmil-images/mine/2g20) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | Descriptor: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
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2HIZ
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![BU of 2hiz by Molmil](/molmil-images/mine/2hiz) | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | Descriptor: | BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2006-06-29 | Release date: | 2007-01-23 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design of potent inhibitors of human beta-secretase. Part 1. Bioorg.Med.Chem.Lett., 17, 2007
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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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2HM1
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![BU of 2hm1 by Molmil](/molmil-images/mine/2hm1) | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | Descriptor: | Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2006-07-10 | Release date: | 2007-01-23 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of potent inhibitors of human beta-secretase. Part 2. Bioorg.Med.Chem.Lett., 17, 2007
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2I4Q
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![BU of 2i4q by Molmil](/molmil-images/mine/2i4q) | Human renin/PF02342674 complex | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | Deposit date: | 2006-08-22 | Release date: | 2006-10-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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2IGX
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![BU of 2igx by Molmil](/molmil-images/mine/2igx) | Achiral, Cheap and Potent Inhibitors of Plasmepsins II | Descriptor: | 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE, Plasmepsin-2 | Authors: | Prade, L. | Deposit date: | 2006-09-25 | Release date: | 2006-11-28 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV. Chemmedchem, 1, 2006
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3L38
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![BU of 3l38 by Molmil](/molmil-images/mine/3l38) | Bace1 in complex with the aminopyridine Compound 44 | Descriptor: | 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-12-16 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3L3A
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![BU of 3l3a by Molmil](/molmil-images/mine/3l3a) | Bace-1 with the aminopyridine Compound 32 | Descriptor: | 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-12-16 | Release date: | 2010-04-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.362 Å) | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KM4
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![BU of 3km4 by Molmil](/molmil-images/mine/3km4) | Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors | Descriptor: | (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2009-11-09 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of orally bioavailable alkyl amine renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3L59
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![BU of 3l59 by Molmil](/molmil-images/mine/3l59) | Structure of BACE Bound to SCH710413 | Descriptor: | (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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3KYR
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![BU of 3kyr by Molmil](/molmil-images/mine/3kyr) | Bace-1 in complex with a norstatine type inhibitor | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | Deposit date: | 2009-12-07 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs To be Published
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3L58
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![BU of 3l58 by Molmil](/molmil-images/mine/3l58) | Structure of BACE Bound to SCH589432 | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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3LPI
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![BU of 3lpi by Molmil](/molmil-images/mine/3lpi) | Structure of BACE Bound to SCH745132 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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3L5E
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![BU of 3l5e by Molmil](/molmil-images/mine/3l5e) | Structure of BACE Bound to SCH736062 | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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7H57
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![BU of 7h57 by Molmil](/molmil-images/mine/7h57) | Crystal structure of endothiapepsin PF_cryo1 in complex with AC39729 at 100 K | Descriptor: | 5-fluoranylpyridin-2-amine, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | Deposit date: | 2024-04-10 | Release date: | 2024-08-07 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.988 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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7H5S
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![BU of 7h5s by Molmil](/molmil-images/mine/7h5s) | Crystal structure of endothiapepsin IS_cryo1 in complex with TL00150 at 100 K | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | Deposit date: | 2024-04-10 | Release date: | 2024-08-07 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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7H5C
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![BU of 7h5c by Molmil](/molmil-images/mine/7h5c) | Crystal structure of endothiapepsin PN_cryo3 in complex with AC40075 at 100 K | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | Deposit date: | 2024-04-10 | Release date: | 2024-08-07 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.906 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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7H5E
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![BU of 7h5e by Molmil](/molmil-images/mine/7h5e) | Crystal structure of endothiapepsin PN_RT2 in complex with AC40075 at 296 K | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | Deposit date: | 2024-04-10 | Release date: | 2024-08-07 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.911 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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7H5L
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![BU of 7h5l by Molmil](/molmil-images/mine/7h5l) | Crystal structure of endothiapepsin PN_cryo3 in complex with TL00150 at 100 K | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, [4-(trifluoromethyl)phenyl]methanamine | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | Deposit date: | 2024-04-10 | Release date: | 2024-08-07 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.856 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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