3PMU
 
 | | Endothiapepsin in complex with a fragment | | Descriptor: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 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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3PWW
 | | Endothiapepsin in complex with saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-09 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3PLL
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-15 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.73 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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3PMY
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.38 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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6ZZ2
 | | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | Deposit date: | 2020-08-03 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14885437 Å) | | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | Deposit date: | 2020-09-14 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.0794636 Å) | | Cite: | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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5MB7
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5MB6
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