3MSL
 
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3KN0
 | | Structure of BACE bound to SCH708236 | | Descriptor: | 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Wang, Y. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
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3KMX
 | | Structure of BACE bound to SCH346572 | | Descriptor: | 4-butoxy-3-chlorobenzyl imidothiocarbamate, Beta-secretase 1 | | Authors: | Strickland, C, Wang, Y. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
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3LNK
 | | Structure of BACE bound to SCH743813 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Orth, P, Cumming, J. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5D
 | | Structure of BACE Bound to SCH723873 | | Descriptor: | 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, 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 (1.75 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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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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3N4L
 | | BACE-1 in complex with ELN380842 | | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide | | Authors: | Yao, N.H. | | Deposit date: | 2010-05-21 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents.
Bioorg.Med.Chem.Lett., 20, 2010
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3MSJ
 | | Structure of bace (beta secretase) in complex with inhibitor | | Descriptor: | 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL | | Authors: | Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R. | | Deposit date: | 2010-04-29 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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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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3KMY
 | | Structure of BACE bound to SCH12472 | | Descriptor: | 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1 | | Authors: | Strickland, C, Wang, Y. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
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3NSH
 | | BACE-1 in complex with ELN475957 | | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | | Deposit date: | 2010-07-01 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20, 2010
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1CZI
 | | CHYMOSIN COMPLEX WITH THE INHIBITOR CP-113972 | | Descriptor: | CHYMOSIN, CP-113972 (NORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE) | | Authors: | Groves, M.R, Dhanaraj, V, Pitts, J.E, Badasso, M, Hoover, D, Nugent, P, Blundell, T.L. | | Deposit date: | 1997-01-15 | | Release date: | 1997-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A 2.3 A resolution structure of chymosin complexed with a reduced bond inhibitor shows that the active site beta-hairpin flap is rearranged when compared with the native crystal structure.
Protein Eng., 11, 1998
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1EPL
 | | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | | Descriptor: | ENDOTHIAPEPSIN, PS1, PRO-LEU-GLU-PSA-ARG-LEU | | Authors: | Al-Karadaghi, S, Cooper, J.B, Strop, P, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica.
Protein Sci., 3, 1994
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1EPQ
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-133,450 (SOT PHE GLY+SCC GCL) | | Descriptor: | ENDOTHIAPEPSIN, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide, SULFATE ION | | Authors: | Dealwis, C, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
J.Med.Chem., 36, 1993
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1CMS
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1EPM
 | | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | | Descriptor: | ENDOTHIAPEPSIN, PS2, THR-PHE-GLN-ALA-PSA-LEU-ARG-GLU, ... | | Authors: | Crawford, M, Cooper, J.B, Strop, P, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica.
Protein Sci., 3, 1994
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1ER8
 | | THE ACTIVE SITE OF ASPARTIC PROTEINASES | | Descriptor: | Endothiapepsin, H-77 | | Authors: | Hemmings, A.M, Veerapandian, B, Szelke, M, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1989-10-16 | | Release date: | 1991-10-15 | | 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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1EAG
 | | Secreted aspartic proteinase (SAP2) from Candida albicans complexed with A70450 | | Descriptor: | ASPARTIC PROTEINASE (SAP2 GENE PRODUCT), N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-L-norleucinamide | | Authors: | Cutfield, J.F, Cutfield, S.M. | | Deposit date: | 1996-05-31 | | Release date: | 1996-12-23 | | Last modified: | 2012-01-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of a major secreted aspartic proteinase from Candida albicans in complexes with two inhibitors.
Structure, 3, 1995
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1EPO
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH CP-81,282 (MOR PHE NLE CHF NME) | | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide | | Authors: | Veerapandian, B, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Direct observation by X-ray analysis of the tetrahedral intermediate of aspartic proteinases.
Protein Sci., 1, 1992
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1E82
 | | Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601 | | Descriptor: | (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate, ENDOTHIAPEPSIN | | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Rippmann, F, Raddatz, P. | | Deposit date: | 2000-09-15 | | Release date: | 2000-10-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Thesis, 1999
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1FQ5
 | | X-ray structure of a cyclic statine inhibitor PD-129,541 bound to yeast proteinase A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide, SACCHAROPEPSIN, ... | | Authors: | Cronin, N.B, Badasso, M.O, Tickle, I.J, Dreyer, T, Hoover, D.J, Rosati, R.L, Humblet, C.C, Lunney, E.A, Cooper, J.B. | | Deposit date: | 2000-09-03 | | Release date: | 2000-09-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.
J.Mol.Biol., 303, 2000
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1EPR
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-135,040 | | 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: | Badasso, M, Crawford, M, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica.
Protein Sci., 3, 1994
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1FKN
 | | Structure of Beta-Secretase Complexed with Inhibitor | | Descriptor: | MEMAPSIN 2, inhibitor | | Authors: | Hong, L, Koelsch, G, Lin, X, Wu, S, Terzyan, S, Ghosh, A, Zhang, X.C, Tang, J. | | Deposit date: | 2000-08-09 | | Release date: | 2000-10-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor.
Science, 290, 2000
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1FLH
 | | CRYSTAL STRUCTURE OF HUMAN UROPEPSIN AT 2.45 A RESOLUTION | | Descriptor: | UROPEPSIN | | Authors: | Canduri, F, Teodoro, L.G.V.L, Fadel, V, Lorenzi, C.C.B, Hial, V, Gomes, R.A.S, Neto, J.R, De Azevedo Jr, W.F. | | Deposit date: | 2000-08-14 | | Release date: | 2001-10-31 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure of human uropepsin at 2.45 A resolution.
Acta Crystallogr.,Sect.D, 57, 2001
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