PDB: 1517 resultsInfo pagesStatus searchChemie searchBIRD

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4Y4E	Endothiapepsin in complex with fragment 131 Descriptor: ACETATE ION, Endothiapepsin, GLYCEROL, ... Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2016-12-28 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y45	Endothiapepsin in complex with fragment 291 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.06 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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
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
4Y57	Endothiapepsin in complex with fragment 63 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, 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 (1.49 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y5G	Endothiapepsin in complex with fragment 272 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... 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 (1.47 Å) Cite: Crystallographic Fragment Sreening of an Entire Library to be published
4YCK	Endothiapepsin in complex with fragment 211 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-20 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.07 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YD4	Endothiapepsin in complex with fragment 227 Descriptor: 1,2-ETHANEDIOL, 4-(bromomethyl)benzoic acid, BROMIDE ION, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-20 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.27 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YBI	Crystal structure of BACE with amino thiazine inhibitor LY2811376 Descriptor: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL Authors: Timm, D.E. Deposit date: 2015-02-18 Release date: 2015-04-01 Method: X-RAY DIFFRACTION (1.84 Å) Cite: Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J.Neurosci., 31, 2011
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: 2015-06-17 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg.Med.Chem., 23, 2015
4XX3	Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide, Renin Authors: Orth, P. Deposit date: 2015-01-29 Release date: 2015-02-18 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors. Bioorg. Med. Chem. Lett., 25, 2015
4XXS	Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... Authors: Parris, K.D, Pandit, J. Deposit date: 2015-01-30 Release date: 2015-04-01 Last modified: 2015-04-22 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
4Y39	Endothiapepsin in complex with fragment 75 Descriptor: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y36	Endothiapepsin in complex with fragment 4 Descriptor: 1,2-ETHANEDIOL, 3-methylbenzohydrazide, 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 (1.59 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3P	Endothiapepsin in complex with fragment 17 Descriptor: 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL 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 (1.55 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3M	Endothiapepsin in complex with fragment 103 Descriptor: 2-(4-fluorophenyl)acetohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y41	Endothiapepsin in complex with fragment 112 Descriptor: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.403 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4G	Endothiapepsin in complex with fragment B53 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: 2024-01-10 Method: X-RAY DIFFRACTION (1.439 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
4Y3G	Endothiapepsin in complex with fragment 285 Descriptor: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4T	Endothiapepsin in complex with fragment 114 Descriptor: 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ... 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 (1.301 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y54	Endothiapepsin in complex with fragment 56 Descriptor: (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... 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 (1.61 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3X	Endothiapepsin in complex with fragment 171 Descriptor: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Krimmer, S.G, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y5E	Endothiapepsin in complex with fragment 268 Descriptor: (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide, 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 (1.116 Å) Cite: Crystallographic Fragment Sreening of an Entire Library to be published
4Y4A	Endothiapepsin in complex with fragment 286 Descriptor: 5-(aminomethyl)-2-methoxyphenol, ACETATE ION, Endothiapepsin, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-03-02 Method: X-RAY DIFFRACTION (1.278 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y5N	Endothiapepsin in complex with fragment 337 Descriptor: 1,2-ETHANEDIOL, 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... 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 (1.29 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published

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