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5P5I	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 243 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.18 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P6K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 281 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.607 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P5V	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 256 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.059 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P6B	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 272 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.469 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P6R	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 288 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.269 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P75	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 302 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.431 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P70	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 297 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.019 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P7M	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 319 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.329 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P7W	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 329 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.36 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P89	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 342 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.269 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P7J	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 316 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.307 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P7U	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 327 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.098 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P8D	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 346 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.179 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P8S	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 361 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.109 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P8R	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 360 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.07 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5HCT	Endothiapepsin in complex with biacylhydrazone Descriptor: 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... Authors: Radeva, N, Heine, A, Klebe, G. Deposit date: 2016-01-04 Release date: 2016-07-20 Method: X-RAY DIFFRACTION (1.36 Å) Cite: Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew.Chem.Int.Ed.Engl., 55, 2016
5ENK	Compound 18 Descriptor: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... Authors: Lewis, H.A. Deposit date: 2015-11-09 Release date: 2016-07-06 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
4ZEA	Endothiapepsin in complex with fragment B91 Descriptor: 1,2-ETHANEDIOL, 2-IMINOBIOTIN, 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: 2016-05-11 Method: X-RAY DIFFRACTION (1.2 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
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
5I3X	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 Descriptor: Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide Authors: Whittington, D.A, Long, A.M. Deposit date: 2016-02-11 Release date: 2016-03-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5IE1	Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide Descriptor: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... Authors: Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. Deposit date: 2016-02-24 Release date: 2016-03-30 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.298 Å) Cite: Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3W	Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ... Authors: Whittington, D.A, Long, A.M. Deposit date: 2016-02-11 Release date: 2016-03-30 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3Y	Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 Descriptor: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide Authors: Whittington, D.A, Long, A.M. Deposit date: 2016-02-11 Release date: 2016-03-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5I3V	Crystal structure of BACE1 in complex with aminoquinoline compound 1 Descriptor: (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... Authors: Whittington, D.A, Long, A.M. Deposit date: 2016-02-11 Release date: 2016-03-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.62 Å) Cite: Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
5HE5	BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID Authors: Orth, P. Deposit date: 2016-01-05 Release date: 2016-03-16 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016

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