2WF0
| Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
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2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-17 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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2V10
| Crystal Structure of Renin with Inhibitor 9 | Descriptor: | (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE, RENIN | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | Deposit date: | 2007-05-21 | Release date: | 2007-07-03 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin Chem.Biol., 7, 2000
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2VIY
| Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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2VKM
| Crystal structure of GRL-8234 bound to BACE (Beta-secretase) | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Hong, L, Tang, J, Ghosh, A.K. | Deposit date: | 2007-12-04 | Release date: | 2008-12-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation. Bioorg.Med.Chem.Lett., 18, 2008
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2WJO
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2XFK
| Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2010-05-24 | Release date: | 2010-07-07 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010
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2XFJ
| Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2010-05-24 | Release date: | 2010-07-07 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010
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2XFI
| Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2010-05-24 | Release date: | 2010-07-07 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010
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2QZX
| Secreted aspartic proteinase (Sap) 5 from Candida albicans | Descriptor: | Candidapepsin-5, Pepstatin | Authors: | Lee, J.H, Ruge, E, Borelli, C, Maskos, K, Huber, R. | Deposit date: | 2007-08-17 | Release date: | 2008-07-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray structures of Sap1 and Sap5: Structural comparison of the secreted aspartic proteinases from Candida albicans. Proteins, 72, 2008
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2QMG
| Structure of BACE Bound to SCH745966 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-18 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
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2QU2
| BACE1 with Compound 1 | Descriptor: | Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide | Authors: | Chopra, R. | Deposit date: | 2007-08-03 | Release date: | 2008-08-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Thiophene substituted acylguanidines as BACE1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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3PRS
| Endothiapepsin in complex with ritonavir | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-30 | Release date: | 2011-10-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 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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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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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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3QI1
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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
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3Q70
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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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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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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
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3QRV
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3QVC
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3VYE
| Human renin in complex with inhibitor 7 | Descriptor: | (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Matsui, Y, Hanzawa, H. | Deposit date: | 2012-09-24 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 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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