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5OZU	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 41 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 (1.118 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P07	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 54 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 (1.619 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P0M	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 69 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 (1.119 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P10	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 83 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 (1.488 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P1K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 103 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 (1.549 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P1Z	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 118 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 (1.459 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P2E	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 132 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 (1.527 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P2S	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 145 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 (1.078 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P37	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 160 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.419 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P3K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 173 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 (1.747 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P3W	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 185 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 (1.238 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P4C	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 201 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.257 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P4R	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 216 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 (1.13 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P55	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 230 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 (1.299 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P5K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 245 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 (1.259 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P60	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 261 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.238 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5QBE	Crystal structure of Endothiapepsin-FRG175 complex Descriptor: 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline, 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 (1.498 Å) Cite: Crystal structure of Endothiapepsin To be published
5QBO	Crystal structure of Endothiapepsin-NAT17-347283 complex Descriptor: (1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-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 (1.123 Å) Cite: Crystal structure of Endothiapepsin To be published
5QCR	Crystal structure of BACE complex with BMC026 Descriptor: 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION 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 (2.2 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
5QD8	Crystal structure of BACE complex with BMC003 Descriptor: (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 Authors: Ostermann, N, Shao, C, Yang, H, Burley, S.K. Deposit date: 2017-12-01 Release date: 2020-06-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.45 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
5QB5	Crystal structure of Endothiapepsin-FRG056 complex Descriptor: (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-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 (1.2 Å) Cite: Crystal structure of Endothiapepsin To be published
5QBH	Crystal structure of Endothiapepsin-FRG270 complex Descriptor: 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide, 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 (1.469 Å) Cite: Crystal structure of Endothiapepsin To be published
5QD0	Crystal structure of BACE complex withBMC006 Descriptor: (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, 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 (2.6 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
5OYZ	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 10 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 (1.487 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5OZ9	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 20 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 (1.609 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

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