6KUB
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![BU of 6kub by Molmil](/molmil-images/mine/6kub) | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 1) | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, HAP protein | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | Deposit date: | 2019-08-31 | Release date: | 2020-05-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway. Febs J., 288, 2021
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5I3Y
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![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5I3W
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5IE1
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![BU of 5ie1 by Molmil](/molmil-images/mine/5ie1) | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | Deposit date: | 2016-02-24 | Release date: | 2016-03-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5IS4
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5I70
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![BU of 5i70 by Molmil](/molmil-images/mine/5i70) | Crystal Structure of plasmepsin IV | Descriptor: | Pepstatin A, Plasmepsin IV | Authors: | Asojo, O.A. | Deposit date: | 2016-02-16 | Release date: | 2016-03-09 | Last modified: | 2017-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of plasmepsin IV To Be Published
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5ISJ
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5BWY
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![BU of 5bwy by Molmil](/molmil-images/mine/5bwy) | Structure of proplasmepsin II from Plasmodium falciparum, Space Group P43212 | Descriptor: | Plasmepsin-2 | Authors: | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | Deposit date: | 2015-06-08 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins. Acta Crystallogr F Struct Biol Commun, 72, 2016
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5J25
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![BU of 5j25 by Molmil](/molmil-images/mine/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: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1PFZ
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![BU of 1pfz by Molmil](/molmil-images/mine/1pfz) | PROPLASMEPSIN II FROM PLASMODIUM FALCIPARUM | Descriptor: | GLYCEROL, PROPLASMEPSIN II | Authors: | Bernstein, N.K, Cherney, M.M, Loetscher, H, Ridley, R.G, James, M.N.G. | Deposit date: | 1998-07-07 | Release date: | 1999-01-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of the novel aspartic proteinase zymogen proplasmepsin II from plasmodium falciparum. Nat.Struct.Biol., 6, 1999
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5CLM
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![BU of 5clm by Molmil](/molmil-images/mine/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: | 2015-11-04 | 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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1PSN
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![BU of 1psn by Molmil](/molmil-images/mine/1psn) | THE CRYSTAL STRUCTURE OF HUMAN PEPSIN AND ITS COMPLEX WITH PEPSTATIN | Descriptor: | PEPSIN 3A | Authors: | Fujinaga, M, Chernaia, M.M, Tarasova, N, Mosimann, S.C, James, M.N.G. | Deposit date: | 1995-01-23 | Release date: | 1995-04-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human pepsin and its complex with pepstatin. Protein Sci., 4, 1995
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5JOD
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![BU of 5jod by Molmil](/molmil-images/mine/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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1PPK
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1OEX
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![BU of 1oex by Molmil](/molmil-images/mine/1oex) | Atomic Resolution Structure of Endothiapepsin in Complex with a Hydroxyethylene Transition State Analogue Inhibitor H261 | Descriptor: | ENDOTHIAPEPSIN, GLYCEROL, INHIBITOR H261, ... | 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 (1.1 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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5KOQ
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![BU of 5koq by Molmil](/molmil-images/mine/5koq) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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1OEW
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![BU of 1oew by Molmil](/molmil-images/mine/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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5KOS
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![BU of 5kos by Molmil](/molmil-images/mine/5kos) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-07-01 | Release date: | 2016-11-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
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1PSO
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![BU of 1pso by Molmil](/molmil-images/mine/1pso) | The crystal structure of human pepsin and its complex with pepstatin | Descriptor: | PEPSIN 3A, PEPSTATIN | Authors: | Fujinaga, M, Chernaia, M.M, Tarasova, N, Mosimann, S.C, James, M.N.G. | Deposit date: | 1995-01-23 | Release date: | 1995-04-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human pepsin and its complex with pepstatin. Protein Sci., 4, 1995
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5APR
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5KQF
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![BU of 5kqf by Molmil](/molmil-images/mine/5kqf) | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-06 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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5KR8
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![BU of 5kr8 by Molmil](/molmil-images/mine/5kr8) | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | Authors: | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | Deposit date: | 2016-07-07 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | X-RAY DIFFRACTION (2.118 Å) | Cite: | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem., 59, 2016
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5DQ5
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![BU of 5dq5 by Molmil](/molmil-images/mine/5dq5) | Endothiapepsin in complex with fragment 209 | Descriptor: | 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library to be published
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1OD1
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![BU of 1od1 by Molmil](/molmil-images/mine/1od1) | Endothiapepsin PD135,040 complex | 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, Erskine, P.T, Mall, S, Gill, R.S, Wood, S.P, Cooper, J.B. | Deposit date: | 2003-02-12 | Release date: | 2003-06-12 | Last modified: | 2012-11-30 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | The Structure of Endothiapepsin Complexed with the Gem-Diol Inhibitor Pd-135,040 at 1.37 A Acta Crystallogr.,Sect.D, 59, 2003
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5DPZ
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![BU of 5dpz by Molmil](/molmil-images/mine/5dpz) | Endothiapepsin in complex with fragment 31 | Descriptor: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.328 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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