3PI5
| Crystal Structure of Human Beta Secretase in Complex with BFG356 | Descriptor: | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M. | Deposit date: | 2010-11-05 | Release date: | 2011-03-23 | Last modified: | 2017-03-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3VV6
| Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
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3URL
| Endothiapepsin-DB6 complex. | Descriptor: | DB6 peptide, Endothiapepsin, SULFATE ION | Authors: | Bailey, D, Sanz-Aparicio, J, Albert, A, Cooper, J.B. | Deposit date: | 2011-11-22 | Release date: | 2012-04-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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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
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3VV8
| Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
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3UDR
| Crystal Structure of BACE with Compound 14 | Descriptor: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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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
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3UQR
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.056 Å) | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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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
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3RSV
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3RTH
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3VF3
| Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VG1
| Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VYD
| Human renin in complex with inhibitor 6 | Descriptor: | (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-09-24 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3RTN
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3PLD
| Endothiapepsin in complex with a fragment | Descriptor: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-15 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3UTL
| Human pepsin 3b | Descriptor: | Pepsin A | Authors: | Coker, A, Cooper, J.B. | Deposit date: | 2011-11-25 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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3UQW
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3PMU
| Endothiapepsin in complex with a fragment | Descriptor: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-18 | Release date: | 2011-11-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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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
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3UQU
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | Deposit date: | 2011-11-21 | Release date: | 2012-11-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations to be published
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3VEU
| Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | Descriptor: | (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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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
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3VYF
| Human renin in complex with inhibitor 9 | Descriptor: | (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-09-24 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VSW
| Human renin in complex with compound 8 | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-05-11 | Release date: | 2012-07-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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