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PDB: 1641 件
4Y37
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BU of 4y37 by Molmil
Endothiapepsin in complex with fragement 305
分子名称: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.69 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3G
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BU of 4y3g by Molmil
Endothiapepsin in complex with fragment 285
分子名称: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y44
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BU of 4y44 by Molmil
Endothiapepsin in complex with fragment 164
分子名称: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3N
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BU of 4y3n by Molmil
Endothiapepsin in complex with fragment 273
分子名称: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.34 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3S
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BU of 4y3s by Molmil
Endothiapepsin in complex with fragment 266
分子名称: 6-(dimethylamino)pyridine-3-carboxylic acid, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, 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 (1.1 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y47
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BU of 4y47 by Molmil
Endothiapepsin in complex with fragment 162
分子名称: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4E
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BU of 4y4e by Molmil
Endothiapepsin in complex with fragment 131
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-12-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5DPE
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BU of 5dpe by Molmil
Thermolysin in complex with inhibitor.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-09-12
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
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
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
5DPF
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BU of 5dpf by Molmil
Thermolysin in complex with inhibitor.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-09-12
公開日2015-10-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
5DR8
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BU of 5dr8 by Molmil
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
4YXI
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BU of 4yxi by Molmil
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2).
分子名称: 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-23
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
4YXU
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BU of 4yxu by Molmil
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4).
分子名称: 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-23
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
4YYT
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BU of 4yyt by Molmil
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5).
分子名称: 4-(2-hydroxyethyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-24
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
4YXO
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BU of 4yxo by Molmil
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3).
分子名称: 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-23
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
4DY1
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BU of 4dy1 by Molmil
tRNA-guanine transglycosylase F92C C158S C281S mutant
分子名称: CHLORIDE ION, Queuine tRNA-ribosyltransferase, ZINC ION
著者Jakobi, S, Heine, A, Klebe, G.
登録日2012-02-28
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.045 Å)
主引用文献What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
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
4Y35
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BU of 4y35 by Molmil
Endothiapepsin in complex with fragment 290
分子名称: 4-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-03-02
実験手法X-RAY DIFFRACTION (1.457 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3A
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BU of 4y3a by Molmil
Endothiapepsin in complex with fragment 181
分子名称: 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ...
著者Ehrmann, F.R, 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 (1.17 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y39
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BU of 4y39 by Molmil
Endothiapepsin in complex with fragment 75
分子名称: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ...
著者Schiebel, J, 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 (1.2 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
4Y3M
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BU of 4y3m by Molmil
Endothiapepsin in complex with fragment 103
分子名称: 2-(4-fluorophenyl)acetohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Schiebel, J, 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
4Y41
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BU of 4y41 by Molmil
Endothiapepsin in complex with fragment 112
分子名称: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Schiebel, J, 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 (1.403 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4T
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BU of 4y4t by Molmil
Endothiapepsin in complex with fragment 114
分子名称: 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ...
著者Schiebel, J, 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 (1.301 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published

222415

件を2024-07-10に公開中

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