4ZSP
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![BU of 4zsp by Molmil](/molmil-images/mine/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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4Y3N
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![BU of 4y3n by Molmil](/molmil-images/mine/4y3n) | Endothiapepsin in complex with fragment 273 | Descriptor: | 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, 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 (1.34 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3Z
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![BU of 4y3z by Molmil](/molmil-images/mine/4y3z) | Endothiapepsin in complex with fragment 41 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, 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 (1.12 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4D
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![BU of 4y4d by Molmil](/molmil-images/mine/4y4d) | Endothiapepsin in complex with fragment B51 | Descriptor: | ACETATE ION, CAFFEINE, DIMETHYL SULFOXIDE, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.269 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4Y4W
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![BU of 4y4w by Molmil](/molmil-images/mine/4y4w) | |
4Y56
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![BU of 4y56 by Molmil](/molmil-images/mine/4y56) | Endothiapepsin in complex with fragment 58 | Descriptor: | 1,2-ETHANEDIOL, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y43
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![BU of 4y43 by Molmil](/molmil-images/mine/4y43) | Endothiapepsin in complex with fragment 42 | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 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 (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4E
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![BU of 4y4e by Molmil](/molmil-images/mine/4y4e) | |
4Y45
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![BU of 4y45 by Molmil](/molmil-images/mine/4y45) | |
4Y5K
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![BU of 4y5k by Molmil](/molmil-images/mine/4y5k) | Endothiapepsin in complex with fragment 274 | Descriptor: | (1S)-2-amino-1-(4-fluorophenyl)ethanol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.439 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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4Y3H
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![BU of 4y3h by Molmil](/molmil-images/mine/4y3h) | |
4Y51
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![BU of 4y51 by Molmil](/molmil-images/mine/4y51) | Endothiapepsin in complex with fragment 52 | Descriptor: | 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5B
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![BU of 4y5b by Molmil](/molmil-images/mine/4y5b) | Endothiapepsin in complex with fragment 261 | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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4Y5P
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![BU of 4y5p by Molmil](/molmil-images/mine/4y5p) | Endothiapepsin in complex with fragment 338 | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.229 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4YBF
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![BU of 4ybf by Molmil](/molmil-images/mine/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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4Y3F
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![BU of 4y3f by Molmil](/molmil-images/mine/4y3f) | |
4Y3W
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![BU of 4y3w by Molmil](/molmil-images/mine/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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4Y3T
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![BU of 4y3t by Molmil](/molmil-images/mine/4y3t) | Endothiapepsin in complex with fragment 207 | Descriptor: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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4Y48
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![BU of 4y48 by Molmil](/molmil-images/mine/4y48) | Endothiapepsin in complex with fragment B50 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4Y5A
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![BU of 4y5a by Molmil](/molmil-images/mine/4y5a) | Endothiapepsin in complex with fragment 206 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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4Y5L
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![BU of 4y5l by Molmil](/molmil-images/mine/4y5l) | Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4ZE6
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![BU of 4ze6 by Molmil](/molmil-images/mine/4ze6) | Endothiapepsin in complex with fragment B39 | Descriptor: | 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-04-20 | Release date: | 2016-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4Y9W
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![BU of 4y9w by Molmil](/molmil-images/mine/4y9w) | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 0.82 A Resolution. | Descriptor: | Aspartic acid endopeptidase Sapp2, PEPTIDE | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Mareckova, L, Pichova, I. | Deposit date: | 2015-02-17 | Release date: | 2016-11-30 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (0.83 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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4YCK
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![BU of 4yck by Molmil](/molmil-images/mine/4yck) | |
4Y4X
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![BU of 4y4x by Molmil](/molmil-images/mine/4y4x) | Endothiapepsin in complex with fragment 51 | Descriptor: | 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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