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
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5DQ5
| Endothiapepsin in complex with fragment 209 | Descriptor: | 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library to be published
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5DQ4
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4LBT
| Endothiapepsin in complex with 100mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Winquist, J, Klebe, G. | Deposit date: | 2013-06-21 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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4LHH
| Endothiapepsin in complex with 2mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-07-01 | Release date: | 2014-04-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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4KUP
| Endothiapepsin in complex with 20mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-05-22 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.311 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
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5LWS
| Endothiapepsin in complex with fragment 177 and a derivative thereof | Descriptor: | 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
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5LWR
| Endothiapepsin in complex with a derivative of fragment 177 | Descriptor: | 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ... | Authors: | Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
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5LWT
| Endothiapepsin in complex with a methoxylated derivative of fragment 177 | Descriptor: | 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.069 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
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5LWU
| Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-19 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.109 Å) | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
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5P76
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5OYR
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5OZ1
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5OZE
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5OZO
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5P04
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5P0F
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5P0W
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5P1A
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5P1N
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5P22
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5P2H
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5P2V
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5P3B
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5P3Q
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