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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
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
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
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
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
4Y3L	Endothiapepsin in complex with fragment 205 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... 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 (1.16 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
4Y3Y	Endothiapepsin in complex with fragment B42 Descriptor: 2-AMINO-4-METHYL-PENTAN-1-OL, ACETATE ION, 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: 2024-01-10 Method: X-RAY DIFFRACTION (1.346 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
4Y4B	Endothiapepsin in complex with fragment 323 Descriptor: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... Authors: Fu, K, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.108 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3J	Endothiapepsin in complex with fragment B30 Descriptor: 4-METHYL-HISTIDINE, ACETATE ION, 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 (1.31 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
4Y3E	Endothiapepsin in complex with fragment 5 Descriptor: 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... 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 (1.25 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y3Q	Endothiapepsin in complex with fragment 109 Descriptor: 4-(diethylamino)benzohydrazide, 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 (1.17 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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
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
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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