3T6I
 
 | | Endothiapepsin in complex with an azepin derivative | | 分子名称: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2011-07-28 | | 公開日 | 2012-08-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Endothiapepsin in complex with an azepin derivative
To be Published
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3T7P
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3T7X
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3T7Q
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3OVV
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | 分子名称: | (2S,3S)-butane-2,3-diol, N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | fragment based drug design on PKA
To be Published
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3OWP
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3P0M
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3Q70
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3Q6Y
 | | Endothiapepsin in complex with a pyrrolidine based inhibitor | | 分子名称: | (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate), DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2011-01-04 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.351 Å) | | 主引用文献 | Endothiapepsin in complex with a pyrrolidine based inhibitor
To be Published
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3POO
 | | human cAMP-dependent protein kinase in complex with an inhibitor | | 分子名称: | (2S,3S)-butane-2,3-diol, N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-23 | | 公開日 | 2011-11-16 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | fragment based drug design on PKA
To be Published
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3OOG
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3OXT
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3PSY
 | | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-12-02 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | 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 | | 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 | 2024-10-30 | | 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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3PB5
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 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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3PGI
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-02 | | 公開日 | 2011-10-26 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.9 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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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 | 2024-10-30 | | 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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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 | 2024-10-30 | | 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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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 | 2024-10-30 | | 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
 | | 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
 | | 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 | 2024-10-16 | | 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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3PI0
 | | Endothiapepsin in complex with a fragment | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-05 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.64 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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3PM4
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-16 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.68 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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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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3PBD
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 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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