3OQF
 
 | | Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, Renin | | Authors: | Bocskei, Z. | | Deposit date: | 2010-09-03 | | Release date: | 2010-10-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3PSY
 | | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-02 | | Release date: | 2011-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.
Angew.Chem.Int.Ed.Engl., 54, 2015
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3PVK
 | | Secreted aspartic protease 2 in complex with benzamidine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3PLD
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-15 | | Release date: | 2011-11-02 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3Q4B
 | | Clinically Useful Alkyl Amine Renin Inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2010-12-23 | | Release date: | 2011-11-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
ACS Med Chem Lett, 2, 2011
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3Q5H
 | | Clinically Useful Alkyl Amine Renin Inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2010-12-28 | | Release date: | 2011-11-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
ACS Med Chem Lett, 2, 2011
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3PGI
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-02 | | Release date: | 2011-10-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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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: | 2024-11-06 | | 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: | 2024-10-23 | | 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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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: | 2024-10-23 | | 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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7QML
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 13) | | 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: | 2024-11-20 | | 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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7QMI
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 10) | | 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: | 2024-11-13 | | 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: | 2024-11-06 | | 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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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: | 2024-11-06 | | 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: | 2024-11-20 | | 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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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: | 2024-11-06 | | 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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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: | 2024-10-23 | | 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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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: | 2024-11-13 | | 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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7QMK
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 12) | | 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: | 2024-10-23 | | 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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7QMM
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 14) | | 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: | 2024-11-13 | | 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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7QMN
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 15) | | 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: | 2024-10-16 | | 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: | 2024-11-06 | | 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: | 2024-11-06 | | 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: | 2024-11-20 | | 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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7QMO
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 16) | | 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: | 2024-10-23 | | 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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