7QMC
| Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 4) | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QMB
| Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 3) | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QMA
| Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 2) | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM9
| Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 1) | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM8
| Endothiapepsin in complex with compound TL00150 in 40% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM7
| Endothiapepsin in complex with compound TL00150 in 20% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM6
| Endothiapepsin in complex with compound TL00150 in 15% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM5
| Endothiapepsin in complex with compound TL00150 in 10% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM4
| Endothiapepsin in complex with compound TL00150 in 8% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM3
| Endothiapepsin in complex with compound TL00150 in 5% DMSO at 298 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM1
| Endothiapepsin in 20% DMSO at 298 K | Descriptor: | Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QM0
| Endothiapepsin in 10% DMSO at 298 K | Descriptor: | Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLZ
| Endothiapepsin in 5% DMSO at 298 K | Descriptor: | Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLY
| Endothiapepsin apo at 298K | Descriptor: | Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLX
| Endothiapepsin in 20% DMSO at 100 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLW
| Endothiapepsin in 10% DMSO at 100 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLV
| Endothiapepsin in 5% DMSO at 100 K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLU
| Endothiapepsin apo at 100K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Endothiapepsin | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7QLT
| Endothiapepsin in complex with ligand TL00150 in 10% DMSO at 100K | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | Deposit date: | 2021-12-20 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7NKW
| Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-02-19 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment JFD03909 from a dataset collected with JUNGFRAU detector To Be Published
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7N66
| BACE-1 in complex with ligand 12 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Shaffer, P.L. | Deposit date: | 2021-06-07 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J.Med.Chem., 64, 2021
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7N4N
| BACE-2 in complex with ligand 36 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | Authors: | Shaffer, P.L. | Deposit date: | 2021-06-04 | Release date: | 2021-10-06 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J.Med.Chem., 64, 2021
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7MYU
| BACE-1 in complex with compound #22 | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYR
| BACE-1 in complex with compound #18 | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYI
| BACE-1 in complex with compound #6 | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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