5RCO
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![BU of 5rco by Molmil](/molmil-images/mine/5rco) | PanDDA analysis group deposition -- Endothiapepsin ground state model 09 | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R3O
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![BU of 5r3o by Molmil](/molmil-images/mine/5r3o) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 48, DMSO-Free | Descriptor: | Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-13 | Release date: | 2020-06-03 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (1.217 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5P3Y
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5P88
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![BU of 5p88 by Molmil](/molmil-images/mine/5p88) | |
5P8I
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![BU of 5p8i by Molmil](/molmil-images/mine/5p8i) | |
5P8P
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![BU of 5p8p by Molmil](/molmil-images/mine/5p8p) | |
5P8E
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![BU of 5p8e by Molmil](/molmil-images/mine/5p8e) | |
3PWW
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![BU of 3pww by Molmil](/molmil-images/mine/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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5P82
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5RCH
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![BU of 5rch by Molmil](/molmil-images/mine/5rch) | PanDDA analysis group deposition -- Endothiapepsin ground state model 02 | Descriptor: | Endothiapepsin | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5P40
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5P85
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4Y5P
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![BU of 4y5p by Molmil](/molmil-images/mine/4y5p) | Endothiapepsin in complex with fragment 338 | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.229 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5P1W
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5RCG
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![BU of 5rcg by Molmil](/molmil-images/mine/5rcg) | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H11a | Descriptor: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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4Y3H
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5RCI
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![BU of 5rci by Molmil](/molmil-images/mine/5rci) | PanDDA analysis group deposition -- Endothiapepsin ground state model 03 | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | Deposit date: | 2020-03-24 | Release date: | 2020-06-03 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5DR7
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![BU of 5dr7 by Molmil](/molmil-images/mine/5dr7) | Endothiapepsin in complex with fragment 311 | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.234 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5P7E
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5P3W
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5P60
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![BU of 5p60 by Molmil](/molmil-images/mine/5p60) | |
5P6Q
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![BU of 5p6q by Molmil](/molmil-images/mine/5p6q) | |
5P8L
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![BU of 5p8l by Molmil](/molmil-images/mine/5p8l) | |
5P80
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![BU of 5p80 by Molmil](/molmil-images/mine/5p80) | |
5P3B
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![BU of 5p3b by Molmil](/molmil-images/mine/5p3b) | |