1OEW
 
 | | ATOMIC RESOLUTION STRUCTURE OF NATIVE ENDOTHIAPEPSIN | | Descriptor: | ENDOTHIAPEPSIN, GLYCEROL, SERINE, ... | | Authors: | Coates, L, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Myles, D.A.A, Cooper, J.B. | | Deposit date: | 2003-03-31 | | Release date: | 2003-04-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Atomic Resolution Analysis of the Catalytic Site of an Aspartic Proteinase and an Unexpected Mode of Binding by Short Peptides
Protein Sci., 12, 2003
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1YG9
 | | The structure of mutant (N93Q) of bla g 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ... | | Authors: | Li, M, Gustchina, A, Wuenschmann, S, Pomes, A, Wlodawer, A. | | Deposit date: | 2005-01-04 | | Release date: | 2005-03-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of cockroach allergen Bla g 2, an unusual zinc binding aspartic protease with a novel mode of self-inhibition.
J.Mol.Biol., 348, 2005
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1CMS
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4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4RCE
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | | Descriptor: | (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2015-01-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4R8Y
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4RCD
 | | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718).
J.Med.Chem., 57, 2014
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R5N
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2014-08-21 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RCF
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | | Descriptor: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4TRW
 | | Structure of BACE1 complex with a syn-HEA-type inhibitor | | Descriptor: | Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide | | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | | Deposit date: | 2014-06-18 | | Release date: | 2015-07-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
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4RYG
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4TRZ
 | | Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor | | Descriptor: | 2-thiophenyl HEA-type inhibitor, Beta-secretase 1 | | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | | Deposit date: | 2014-06-18 | | Release date: | 2015-07-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
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4RLD
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4RRO
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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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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4TRY
 | | Structure of BACE1 complex with a HEA-type inhibitor | | Descriptor: | Beta-secretase 1, GLU-ILE-TIH-THC-NVA | | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | | Deposit date: | 2014-06-18 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of BACE1 complex with an anti-HMC-type inhibitor
to be published
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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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4RRS
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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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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4RYC
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4RZ1
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