3CIC
| Structure of BACE Bound to SCH709583 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3CKP
| Crystal structure of BACE-1 in complex with inhibitor | Descriptor: | (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1, CHLORIDE ION | Authors: | Min, K. | Deposit date: | 2008-03-16 | Release date: | 2008-06-03 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives Bioorg.Med.Chem.Lett., 18, 2008
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3CIB
| Structure of BACE Bound to SCH727596 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3ER5
| THE ACTIVE SITE OF ASPARTIC PROTEINASES | Descriptor: | ENDOTHIAPEPSIN, H-189 | Authors: | Bailey, D, Veerapandian, B, Cooper, J, Szelke, M, Blundell, T.L. | Deposit date: | 1991-01-05 | Release date: | 1991-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray-crystallographic studies of complexes of pepstatin A and a statine-containing human renin inhibitor with endothiapepsin. Biochem.J., 289 ( Pt 2), 1993
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3DM6
| Beta-secretase 1 complexed with statine-based inhibitor | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | Deposit date: | 2008-06-30 | Release date: | 2008-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues Bioorg.Med.Chem., 16, 2008
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3DV5
| Crystal structure of human beta-secretase in complex with NVP-BAV544 | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
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3FKT
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3ER3
| The active site of aspartic proteinases | Descriptor: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine, ENDOTHIAPEPSIN | Authors: | Al-Karadaghi, S, Cooper, J.B, Veerapandian, B, Hoover, D, Blundell, T.L. | Deposit date: | 1991-01-02 | Release date: | 1991-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Active Site of Aspartic Proteinases FEBS Lett., 174, 1984
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3CID
| Structure of BACE Bound to SCH726222 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2008-03-11 | Release date: | 2008-06-10 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3FV3
| Secreted aspartic protease 1 from Candida parapsilosis in complex with pepstatin A | Descriptor: | GLYCEROL, SULFATE ION, Sapp1p-secreted aspartic protease 1, ... | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Sieglova, I, Pichova, I, Rezacova, P. | Deposit date: | 2009-01-15 | Release date: | 2009-05-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The crystal structure of the secreted aspartic protease 1 from Candida parapsilosis in complex with pepstatin A J.Struct.Biol., 167, 2009
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3G6Z
| Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | Descriptor: | (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W. | Deposit date: | 2009-02-09 | Release date: | 2009-06-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors J.Med.Chem., 52, 2009
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3G72
| Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | Descriptor: | (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W. | Deposit date: | 2009-02-09 | Release date: | 2009-06-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors J.Med.Chem., 52, 2009
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3DUY
| Crystal structure of human beta-secretase in complex with NVP-AFJ144 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3DV1
| Crystal structure of human beta-secretase in complex with NVP-ARV999 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
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3G70
| Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors | Descriptor: | (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W. | Deposit date: | 2009-02-09 | Release date: | 2009-06-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors J.Med.Chem., 52, 2009
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3EMY
| Crystal structure of Trichoderma reesei aspartic proteinase complexed with pepstatin A | Descriptor: | Pepstatin, Trichoderma reesei Aspartic protease | Authors: | Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I. | Deposit date: | 2008-09-25 | Release date: | 2008-10-07 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Statistical coupling analysis of aspartic proteinases based on crystal
structures of the Trichoderma reesei enzyme and its complex with pepstatin A. J.Mol.Biol., 382, 2008
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3F9Q
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3FNS
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3FNT
| Crystal structure of pepstatin A bound histo-aspartic protease (HAP) from Plasmodium falciparum | Descriptor: | 1,2-ETHANEDIOL, HAP protein, Inhibitor, ... | Authors: | Bhaumik, P, Gustchina, A, Wlodawer, A. | Deposit date: | 2008-12-26 | Release date: | 2009-05-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structures of the histo-aspartic protease (HAP) from plasmodium falciparum. J.Mol.Biol., 388, 2009
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3GW5
| Crystal structure of human renin complexed with a novel inhibitor | Descriptor: | (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-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: | 2009-03-31 | Release date: | 2009-06-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and optimization of renin inhibitors: Orally bioavailable alkyl amines. Bioorg.Med.Chem.Lett., 19, 2009
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3H0B
| Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | Descriptor: | 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1 | Authors: | Allison, T.J. | Deposit date: | 2009-04-08 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1. Bioorg.Med.Chem.Lett., 19, 2009
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3I25
| Potent Beta-Secretase 1 hydroxyethylene Inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Lindberg, J.D, Borkakoti, N, Nystrom, S. | Deposit date: | 2009-06-29 | Release date: | 2010-06-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core Bioorg.Med.Chem., 18, 2010
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3IND
| Bace1 with the aminohydantoin Compound 29 | Descriptor: | (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-08-12 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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3IVH
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3INE
| Bace1 with the aminohydantoin Compound S-34 | Descriptor: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | Authors: | Olland, A.M, Chopra, R. | Deposit date: | 2009-08-12 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.996 Å) | Cite: | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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