1QS8
 
 | | Crystal structure of the P. vivax aspartic proteinase plasmepsin complexed with the inhibitor pepstatin A | | Descriptor: | ACETATE ION, PEPSTATIN A, PLASMEPSIN | | Authors: | Khazanovich Bernstein, N, Cherney, M.M, Yowell, C.A, Dame, J.B, James, M.N.G. | | Deposit date: | 1999-06-25 | | Release date: | 1999-07-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the activation of P. vivax plasmepsin.
J.Mol.Biol., 329, 2003
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Authors: | Shaffer, P.L. | | Deposit date: | 2019-03-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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1YX9
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1HRN
 | | HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS | | Descriptor: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, RENIN | | Authors: | Tong, L, Anderson, P.C. | | Deposit date: | 1995-03-31 | | Release date: | 1995-06-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors.
J.Mol.Biol., 250, 1995
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8W10
 | | Plasmodium vivax PMX-MK7602 inhibitor complex | | Descriptor: | (2R,3S)-3-[(2S)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Hodder, A.N, Scally, S.W, Cowman, A.F. | | Deposit date: | 2024-02-14 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Plasmodium vivax PMX-MK7602 inhibitor complex
To Be Published
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6WNY
 | | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | | Descriptor: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A. | | Deposit date: | 2020-04-23 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
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5J25
 | | Endothiapepsin in complex with fragment 158 | | Descriptor: | 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2016-03-29 | | Release date: | 2017-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4DJX
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4DJU
 | | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | | Descriptor: | (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2012-02-02 | | Release date: | 2012-03-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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8DSR
 | | Structure of Plasmepsin X (PM10, PMX) from Plasmodium falciparum 3D7 in complex with UCB7362 | | Descriptor: | (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one, Plasmepsin X | | Authors: | Abendroth, J, Lorimer, D.D. | | Deposit date: | 2022-07-22 | | Release date: | 2022-10-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362 .
J.Med.Chem., 65, 2022
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5JOD
 | | Structure of proplasmepsin IV from Plasmodium falciparum | | Descriptor: | GLYCEROL, Proplasmepsin IV | | Authors: | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | | Deposit date: | 2016-05-02 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.528 Å) | | Cite: | Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins.
Acta Crystallogr.,Sect.F, 72, 2016
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8FXQ
 | | The Crystal Sturucture of Rhizopuspepsin with a bound modified peptide inhibitor generated by de novo drug design. | | Descriptor: | ALA-CYS-VAL-LYS, CYCLOHEXANE, Rhizopuspepsin, ... | | Authors: | Satyshur, K.A, Rich, D.H, Ripka, A.S. | | Deposit date: | 2023-01-25 | | Release date: | 2023-02-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Aspartic protease inhibitors designed from computer-generated templates bind as predicted.
Org Lett, 3, 2001
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2JXR
 | | STRUCTURE OF YEAST PROTEINASE A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide, PROTEINASE A, ... | | Authors: | Aguilar, C.F, Badasso, M, Dreyer, T, Cronin, N.B, Newman, M.P, Cooper, J.B, Hoover, D.J, Wood, S.P, Johnson, M.S, Blundell, T.L. | | Deposit date: | 1997-04-24 | | Release date: | 1997-10-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The three-dimensional structure at 2.4 A resolution of glycosylated proteinase A from the lysosome-like vacuole of Saccharomyces cerevisiae.
J.Mol.Biol., 267, 1997
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2JJJ
 | | 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, SULFATE ION | | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | | Deposit date: | 2008-04-09 | | Release date: | 2008-05-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1 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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2JJI
 | | 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, SULFATE ION | | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | | Deposit date: | 2008-04-09 | | Release date: | 2008-05-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.57 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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5YGY
 | | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
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5YIA
 | | Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... | | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | | Deposit date: | 2017-10-03 | | Release date: | 2018-07-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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5YIE
 | | Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum | | Descriptor: | (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | | Deposit date: | 2017-10-04 | | Release date: | 2018-07-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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6NV9
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6NW3
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-05 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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8TYH
 | | Plasmodium vivax PMX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-tungstotellurate(VI), Aspartyl protease, ... | | Authors: | Hodder, A.N, Scally, S.W, Cowman, A.F. | | Deposit date: | 2023-08-25 | | Release date: | 2024-08-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Plasmodium vivax PMX
To Be Published
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6NV7
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.132 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6XCT
 | | Porcine pepsin in complex with amprenavir | | Descriptor: | Pepsin A, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Vuksanovic, N, Silvaggi, N.R. | | Deposit date: | 2020-06-09 | | Release date: | 2021-06-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Porcine pepsin in complex with amprenavir
To Be Published
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3OHH
 | | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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