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2ZHF
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BU of 2zhf by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZNK
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BU of 2znk by Molmil
Thrombin Inhibition
分子名称: D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-04-26
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
3BC4
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BU of 3bc4 by Molmil
I84V HIV-1 protease in complex with a pyrrolidine diester
分子名称: 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-12
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
3BHE
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BU of 3bhe by Molmil
HIV-1 protease in complex with a three armed pyrrolidine derivative
分子名称: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-28
公開日2008-12-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
3BAZ
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BU of 3baz by Molmil
Structure of hydroxyphenylpyruvate reductase from coleus blumei in complex with NADP+
分子名称: Hydroxyphenylpyruvate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Janiak, V, Klebe, G, Petersen, M, Heine, A.
登録日2007-11-09
公開日2008-11-11
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth
Acta Crystallogr.,Sect.D, 66, 2010
3BGB
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BU of 3bgb by Molmil
HIV-1 protease in complex with a isobutyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease
著者Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-26
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
3BA1
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BU of 3ba1 by Molmil
Structure of hydroxyphenylpyruvate reductase from coleus blumei
分子名称: Hydroxyphenylpyruvate reductase
著者Janiak, V, Klebe, G, Petersen, M, Heine, A.
登録日2007-11-07
公開日2008-11-11
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth.
Acta Crystallogr.,Sect.D, 66, 2010
3BLL
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BU of 3bll by Molmil
TGT mutant in complex with Boc-preQ1
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
3BLO
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BU of 3blo by Molmil
TGT mutant in complex with queuine
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
3BLD
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BU of 3bld by Molmil
tRNA guanine transglycosylase V233G mutant preQ1 complex structure
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
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
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
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
4Y3X
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BU of 4y3x by Molmil
Endothiapepsin in complex with fragment 171
分子名称: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.25 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4A
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BU of 4y4a by Molmil
Endothiapepsin in complex with fragment 286
分子名称: 5-(aminomethyl)-2-methoxyphenol, ACETATE ION, Endothiapepsin, ...
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 (1.278 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
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
4Y3H
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BU of 4y3h by Molmil
Endothiapepsin in complex with fragment 189
分子名称: 2-(pyridin-3-yl)ethanamine, ACETATE ION, Endothiapepsin, ...
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 (1.23 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y51
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BU of 4y51 by Molmil
Endothiapepsin in complex with fragment 52
分子名称: 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, 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 (1.603 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5B
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BU of 4y5b by Molmil
Endothiapepsin in complex with fragment 261
分子名称: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Wang, X, 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 (1.24 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published
4Y5P
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BU of 4y5p by Molmil
Endothiapepsin in complex with fragment 338
分子名称: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Fu, K, 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 (1.229 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3F
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BU of 4y3f by Molmil
Endothiapepsin in complex with fragment 78
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.4 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3W
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BU of 4y3w by Molmil
Endothiapepsin in complex with fragment 35
分子名称: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 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 (1.58 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3T
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BU of 4y3t by Molmil
Endothiapepsin in complex with fragment 207
分子名称: (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ...
著者Ehrmann, F.R, Huschmann, F.U, 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 (1.42 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y5A
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BU of 4y5a by Molmil
Endothiapepsin in complex with fragment 206
分子名称: 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ...
著者Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published

221051

件を2024-06-12に公開中

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