1FQ6
 
 | | X-RAY STRUCTURE OF GLYCOL INHIBITOR PD-133,450 BOUND TO SACCHAROPEPSIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide, 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 (2.7 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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1FMU
 | | STRUCTURE OF NATIVE PROTEINASE A IN P3221 SPACE GROUP. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, SACCHAROPEPSIN, ... | | Authors: | Gustchina, A, Li, M, Phylip, L.H, Lees, W.E, Kay, J, Wlodawer, A. | | Deposit date: | 2000-08-18 | | Release date: | 2002-07-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | An unusual orientation for Tyr75 in the active site of the aspartic proteinase from Saccharomyces cerevisiae.
Biochem.Biophys.Res.Commun., 295, 2002
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1FQ7
 | | X-RAY STRUCTURE OF INHIBITOR CP-72,647 BOUND TO SACCHAROPEPSIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide, 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: | 2000-09-04 | | Release date: | 2000-09-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 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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1BXQ
 | | ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR. | | Descriptor: | 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER, ACETATE ION, GLYCEROL, ... | | Authors: | Parrish, J.C, Khan, A.R, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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1FMX
 | | STRUCTURE OF NATIVE PROTEINASE A IN THE SPACE GROUP P21 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SACCHAROPEPSIN, ... | | Authors: | Gustchina, A, Li, M, Phylip, L.H, Lees, W.E, Kay, J, Wlodawer, A. | | Deposit date: | 2000-08-18 | | Release date: | 2002-07-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | An unusual orientation for Tyr75 in the active site of the aspartic proteinase from Saccharomyces cerevisiae.
Biochem.Biophys.Res.Commun., 295, 2002
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1FQ8
 | | X-RAY STRUCTURE OF DIFLUOROSTATINE INHIBITOR CP81,198 BOUND TO SACCHAROPEPSIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2 -yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide, 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: | 2000-09-04 | | Release date: | 2000-09-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 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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1EPP
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA) | | Descriptor: | ENDOTHIAPEPSIN, N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide, SULFATE ION | | Authors: | Wallace, B.A, 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 (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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1E5O
 | | Endothiapepsin complex with inhibitor DB2 | | Descriptor: | ENDOTHIAPEPSIN, N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine | | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Bailey, D. | | Deposit date: | 2000-07-28 | | Release date: | 2000-09-07 | | 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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1E81
 | | Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD61395 | | Descriptor: | (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)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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1EPN
 | | A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA | | Descriptor: | ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide, SULFATE ION | | Authors: | 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 (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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1EED
 | | X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors | | Descriptor: | (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid, ENDOTHIAPEPSIN | | Authors: | Blundell, T.L, Frazao, C, Cooper, J.B. | | Deposit date: | 1992-06-15 | | Release date: | 1994-01-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors.
Biochemistry, 31, 1992
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1ENT
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1E80
 | | Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133 | | Descriptor: | 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide, ENDOTHIAPEPSIN | | Authors: | Read, J.A, Cooper, J.B, Toldo, L, Rippmann, F, Raddatz, P. | | Deposit date: | 2000-09-15 | | Release date: | 2000-09-26 | | 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.
Ph D Thesis, 1999
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1FQ4
 | | CRYSTAL STRUCTURE OF A COMPLEX BETWEEN HYDROXYETHYLENE INHIBITOR CP-108,420 AND YEAST ASPARTIC PROTEINASE A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide, 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 (2.7 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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1BXO
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE | | Descriptor: | GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ... | | Authors: | Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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2F3F
 | | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
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2I4Q
 | | Human renin/PF02342674 complex | | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | | Deposit date: | 2006-08-22 | | Release date: | 2006-10-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors.
Bioorg.Med.Chem., 15, 2007
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2FDP
 | | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | | Deposit date: | 2005-12-14 | | Release date: | 2006-01-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
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2HIZ
 | | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | | Descriptor: | BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2006-06-29 | | Release date: | 2007-01-23 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
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2FS4
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | | Authors: | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | | Deposit date: | 2006-01-20 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G1S
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G24
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G1Y
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G1R
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G94
 | | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | | Descriptor: | Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE | | Authors: | Hong, L, Ghosh, A, Tang, J. | | Deposit date: | 2006-03-05 | | Release date: | 2006-04-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
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