4Y3F
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4Y3W
| Endothiapepsin in complex with fragment 35 | Descriptor: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3R
| Endothiapepsin in complex with fragment 306 | Descriptor: | 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y44
| Endothiapepsin in complex with fragment 164 | Descriptor: | 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | 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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4YBF
| Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 1.25 A Resolution | Descriptor: | Candidapepsin-2, DI(HYDROXYETHYL)ETHER | Authors: | Dostal, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Brynda, J, Mareckova, L, Pichova, I. | Deposit date: | 2015-02-18 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis. Acta Crystallogr.,Sect.D, 71, 2015
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4Z22
| structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A | Descriptor: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2 | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | Deposit date: | 2015-03-28 | Release date: | 2016-01-13 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV. J.Med.Chem., 59, 2016
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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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4Y6M
| Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418 | Descriptor: | GLYCEROL, Plasmepsin-2, ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide | Authors: | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | Deposit date: | 2015-02-13 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors. Acta Crystallogr.,Sect.F, 71, 2015
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4YA8
| structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394 | Descriptor: | GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2 | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | Deposit date: | 2015-02-17 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.301 Å) | Cite: | Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors. Acta Crystallogr.,Sect.F, 71, 2015
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4RLD
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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: | 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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3WZ6
| Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kuhnert, M, Steuber, H, Diederich, W.E. | Deposit date: | 2014-09-19 | Release date: | 2015-08-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
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4ZPE
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3WZ8
| Endothiapepsin in complex with Gewald reaction-derived inhibitor (8) | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Kuhnert, M, Steuber, H, Diederich, W.E. | Deposit date: | 2014-09-19 | Release date: | 2015-08-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
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4ZPF
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4ZPG
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3WZ7
| Endothiapepsin in complex with Gewald reaction-derived inhibitor (6) | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | Authors: | Kuhnert, M, Steuber, H, Diederich, W.E. | Deposit date: | 2014-09-19 | Release date: | 2015-08-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors Angew.Chem.Int.Ed.Engl., 54, 2015
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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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4ZL4
| Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-842) | Descriptor: | (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine, 1,2-ETHANEDIOL, Aspartic protease PM5, ... | Authors: | Czabotar, P.E, Hodder, A.N, Smith, B.J, Sleebs, B.E, Gazdic, M, Boddey, J.A, Cowman, A.F. | Deposit date: | 2015-05-01 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structural basis for plasmepsin V inhibition that blocks export of malaria proteins to human erythrocytes. Nat.Struct.Mol.Biol., 22, 2015
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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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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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4ZSP
| BACE crystal structure with bicyclic aminothiazine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | Authors: | Timm, D.E. | Deposit date: | 2015-05-13 | Release date: | 2015-06-10 | Last modified: | 2015-06-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
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4ZSM
| BACE crystal structure with bicyclic aminothiazine fragment | Descriptor: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2015-05-13 | Release date: | 2015-06-10 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
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4ZSQ
| BACE crystal structure with tricyclic aminothiazine inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | Authors: | Timm, D.E. | Deposit date: | 2015-05-13 | Release date: | 2015-06-10 | Last modified: | 2015-06-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
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4ZSR
| BACE crystal structure with tricyclic aminothiazine inhibitor | Descriptor: | Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | Authors: | Timm, D.E. | Deposit date: | 2015-05-13 | Release date: | 2015-06-10 | Last modified: | 2015-06-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
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