3PRS
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![BU of 3prs by Molmil](/molmil-images/mine/3prs) | Endothiapepsin in complex with ritonavir | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-30 | 公開日 | 2011-10-26 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PWW
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![BU of 3pww by Molmil](/molmil-images/mine/3pww) | Endothiapepsin in complex with saquinavir | 分子名称: | (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 | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-09 | 公開日 | 2011-12-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PLL
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![BU of 3pll by Molmil](/molmil-images/mine/3pll) | Endothiapepsin in complex with a fragment | 分子名称: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-15 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | 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
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![BU of 3pmy by Molmil](/molmil-images/mine/3pmy) | Endothiapepsin in complex with a fragment | 分子名称: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-18 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | 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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3PVK
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![BU of 3pvk by Molmil](/molmil-images/mine/3pvk) | Secreted aspartic protease 2 in complex with benzamidine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-07 | 公開日 | 2011-12-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PLD
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![BU of 3pld by Molmil](/molmil-images/mine/3pld) | Endothiapepsin in complex with a fragment | 分子名称: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-15 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | 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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3PMU
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![BU of 3pmu by Molmil](/molmil-images/mine/3pmu) | Endothiapepsin in complex with a fragment | 分子名称: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-18 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | 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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5DQ4
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![BU of 5dq4 by Molmil](/molmil-images/mine/5dq4) | |
7BAQ
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![BU of 7baq by Molmil](/molmil-images/mine/7baq) | |
7BAR
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![BU of 7bar by Molmil](/molmil-images/mine/7bar) | |
5DPZ
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![BU of 5dpz by Molmil](/molmil-images/mine/5dpz) | Endothiapepsin in complex with fragment 31 | 分子名称: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | 登録日 | 2015-09-14 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.328 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR7
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![BU of 5dr7 by Molmil](/molmil-images/mine/5dr7) | |
5HCT
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![BU of 5hct by Molmil](/molmil-images/mine/5hct) | Endothiapepsin in complex with biacylhydrazone | 分子名称: | 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, ... | 著者 | Radeva, N, Heine, A, Klebe, G. | 登録日 | 2016-01-04 | 公開日 | 2016-07-20 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | 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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5MB7
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![BU of 5mb7 by Molmil](/molmil-images/mine/5mb7) | |
5MB6
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![BU of 5mb6 by Molmil](/molmil-images/mine/5mb6) | |
5ISK
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![BU of 5isk by Molmil](/molmil-images/mine/5isk) | |
5IS4
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![BU of 5is4 by Molmil](/molmil-images/mine/5is4) | |
5HCO
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![BU of 5hco by Molmil](/molmil-images/mine/5hco) | |
5J25
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![BU of 5j25 by Molmil](/molmil-images/mine/5j25) | |
5ISJ
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![BU of 5isj by Molmil](/molmil-images/mine/5isj) | |
5DR1
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![BU of 5dr1 by Molmil](/molmil-images/mine/5dr1) | |
5DR0
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![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | |
5DQ1
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![BU of 5dq1 by Molmil](/molmil-images/mine/5dq1) | Endothiapepsin in complex with fragment 34 | 分子名称: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | 登録日 | 2015-09-14 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.489 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR8
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![BU of 5dr8 by Molmil](/molmil-images/mine/5dr8) | Endothiapepsin in complex with fragment 330 | 分子名称: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | 著者 | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | 登録日 | 2015-09-15 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR3
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![BU of 5dr3 by Molmil](/molmil-images/mine/5dr3) | Endothiapepsin in complex with fragment 333 | 分子名称: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2015-09-15 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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