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5P2K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 138 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 (1.822 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P2Z	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 152 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 (1.519 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P3D	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 166 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
5P3T	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 182 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 (1.188 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P48	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 197 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 (1.17 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P4L	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 210 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 (1.079 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P50	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 225 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 (1.119 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
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
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: 2021-11-17 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
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
5QBB	Crystal structure of Endothiapepsin-FRG140 complex Descriptor: 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Huschmann, F. Deposit date: 2017-08-04 Release date: 2020-04-22 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.759 Å) Cite: Crystal structure of Endothiapepsin To be published
5QBJ	Crystal structure of Endothiapepsin-FRG283 complex Descriptor: 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, ACETATE ION, Endothiapepsin, ... Authors: Huschmann, F. Deposit date: 2017-08-04 Release date: 2020-04-22 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.699 Å) Cite: Crystal structure of Endothiapepsin To be published
5QBR	Crystal structure of Endothiapepsin Descriptor: (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Huschmann, F. Deposit date: 2017-08-04 Release date: 2020-04-22 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.418 Å) Cite: Crystal structure of Endothiapepsin To be published
5QD2	Crystal structure of BACE complex with BMC017 Descriptor: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 Authors: Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. Deposit date: 2017-12-01 Release date: 2020-06-03 Last modified: 2021-02-10 Method: X-RAY DIFFRACTION (2.5 Å) Cite: D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
5QBC	Crystal structure of Endothiapepsin-FRG164 complex Descriptor: (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol, ACETATE ION, Endothiapepsin, ... Authors: Huschmann, F. Deposit date: 2017-08-04 Release date: 2020-04-22 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.449 Å) Cite: Crystal structure of Endothiapepsin To be published
5QBL	Crystal structure of Endothiapepsin-NAT17-347147 complex Descriptor: (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... Authors: Huschmann, F. Deposit date: 2017-08-04 Release date: 2020-04-22 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.619 Å) Cite: Crystal structure of Endothiapepsin To be published
5QCS	Crystal structure of BACE complex with BMC024 Descriptor: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 Authors: Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. Deposit date: 2017-12-01 Release date: 2020-06-03 Last modified: 2021-02-10 Method: X-RAY DIFFRACTION (2.31 Å) Cite: D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
5QDC	Crystal structure of BACE complex with BMC019 hydrolyzed Descriptor: (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide, Beta-secretase 1, GLYCEROL Authors: Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. Deposit date: 2017-12-01 Release date: 2020-06-03 Last modified: 2021-02-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
5QCW	Crystal structure of BACE complex with BMC021 Descriptor: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 Authors: Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. Deposit date: 2017-12-01 Release date: 2020-06-03 Last modified: 2021-02-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020

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