PDB: 1565 resultsInfo pagesStatus searchChemie searchBIRD

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4Y3D	Endothiapepsin in complex with fragment 321 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Fu, K, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.482 Å) Cite: Crystallographic Fragment Screening of an Entrire Library To Be Published
4Y38	Endothiapepsin in complex with fragment B29 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. Deposit date: 2015-02-10 Release date: 2016-03-02 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.1 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
4Y3H	Endothiapepsin in complex with fragment 189 Descriptor: 2-(pyridin-3-yl)ethanamine, ACETATE ION, Endothiapepsin, ... Authors: Ehrmann, F.R, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.23 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
4Y3F	Endothiapepsin in complex with fragment 78 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-10 Release date: 2016-02-17 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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: 2024-11-20 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
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: 2024-10-23 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
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: 2024-10-16 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4U	Endothiapepsin in complex with fragment 14 Descriptor: 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.754 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y4Z	Endothiapepsin in complex with fragment 73 Descriptor: (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.48 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4Y58	Endothiapepsin in complex with fragment 260 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... Authors: Wang, X, Heine, A, Klebe, G. Deposit date: 2015-02-11 Release date: 2016-03-02 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.17 Å) Cite: Crystallographic Fragment Sreening of an Entire Library to be published
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: 2024-10-23 Method: X-RAY DIFFRACTION (1.439 Å) Cite: Crystallographic Fragment Sreening 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: 2024-10-09 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: 2024-10-23 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: 2024-10-16 Method: X-RAY DIFFRACTION (1.229 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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: 2024-11-20 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
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: 2024-11-06 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YCY	Endothiapepsin in complex with fragment 218 Descriptor: 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-20 Release date: 2016-03-02 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.699 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YD6	Endothiapepsin in complex with fragment 240 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-21 Release date: 2016-03-02 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.298 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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: 2024-11-06 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
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: 2024-11-06 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
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 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Crystallographic Fragment Sreening of an Entire Library To Be Published
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: 2024-10-23 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YCT	Endothiapepsin in complex with fragment 216 Descriptor: 1,2-ETHANEDIOL, 4-(trifluoromethyl)benzenecarboximidamide, ACETATE ION, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-20 Release date: 2016-03-02 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
4YD3	Endothiapepsin in complex with fragment 224 Descriptor: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Stieler, M, Heine, A, Klebe, G. Deposit date: 2015-02-20 Release date: 2016-03-02 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.248 Å) Cite: Crystallographic Fragment Screening of an Entire Library To Be Published
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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