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PDB: 31 件
5HCT
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BU of 5hct by Molmil
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
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-05-22
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.311 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Winquist, J, Klebe, G.
登録日2013-06-21
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.251 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-07-01
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
5MB0
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BU of 5mb0 by Molmil
Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
分子名称: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.149 Å)
主引用文献Comparison of cocktail versus single soaking experimets
To Be Published
5MB7
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BU of 5mb7 by Molmil
Cocktail experiment B: fragments 224 and 236 at 50mM concentration
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
分子名称: Endothiapepsin, GLYCEROL, SULFATE ION
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.201 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5MB3
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BU of 5mb3 by Molmil
Fragment 333 at a concentration of 50mM in complex with Endothiapepsin
分子名称: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.049 Å)
主引用文献Comparison of cocktails versus single soaking experiments
To Be Published
5MB5
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BU of 5mb5 by Molmil
Cocktail experiment C: fragments 103 and 171 in complex with Endothiapepsin
分子名称: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-11-07
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Comparison of cocktails versus single soaking experiments
To Be Published
5ISK
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BU of 5isk by Molmil
Endothiapepsin in complex with fluorinated primary amine fragment
分子名称: 2-amino-1-(4-fluorophenyl)ethan-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-03-15
公開日2017-03-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5IS4
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BU of 5is4 by Molmil
Endothiapepsin in complex with chiral brominated primary amine fragment
分子名称: (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-03-15
公開日2017-03-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.368 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5ISJ
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BU of 5isj by Molmil
Endothiapepsin in complex with chiral chlorinated primary amine fragment
分子名称: (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-03-15
公開日2017-03-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
分子名称: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, 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 (1.47 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5DPZ
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BU of 5dpz by Molmil
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
5DQ4
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BU of 5dq4 by Molmil
Endothiapepsin in complex with fragment 66
分子名称: 1-[6-(furan-2-yl)pyridin-3-yl]methanamine, Endothiapepsin, GLYCEROL
著者Radeva, N, 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 (1.15 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5DQ2
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BU of 5dq2 by Molmil
Endothiapepsin in complex with fragment 48
分子名称: 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ...
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 (1.514 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5DQ1
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BU of 5dq1 by Molmil
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
5HCO
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BU of 5hco by Molmil
Endothiapepsin in complex with hydrazide
分子名称: 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-01-04
公開日2017-01-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3Z
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BU of 4y3z by Molmil
Endothiapepsin in complex with fragment 41
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y43
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BU of 4y43 by Molmil
Endothiapepsin in complex with fragment 42
分子名称: (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y57
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BU of 4y57 by Molmil
Endothiapepsin in complex with fragment 63
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y36
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BU of 4y36 by Molmil
Endothiapepsin in complex with fragment 4
分子名称: 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3P
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BU of 4y3p by Molmil
Endothiapepsin in complex with fragment 17
分子名称: 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y54
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BU of 4y54 by Molmil
Endothiapepsin in complex with fragment 56
分子名称: (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3E
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BU of 4y3e by Molmil
Endothiapepsin in complex with fragment 5
分子名称: 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published

 

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