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5UTI
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BU of 5uti by Molmil
Crystal Structure of TGT in complex with fragment in preQ1 pocket
分子名称: DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ...
著者Hassaan, E, Heine, A, Klebe, G.
登録日2017-02-15
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5JT7
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BU of 5jt7 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazol-6-yl)guanidine
分子名称: GLYCEROL, N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
5JXQ
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BU of 5jxq by Molmil
TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE
分子名称: 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2016-05-13
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?
Bioorg.Med.Chem., 24, 2016
5JS3
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BU of 5js3 by Molmil
Thermolysin in complex with JC114.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-07
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JT5
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BU of 5jt5 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
5JSS
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BU of 5jss by Molmil
Thermolysin in complex with JC149.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JT6
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BU of 5jt6 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide, CHLORIDE ION, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
5JSW
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BU of 5jsw by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
5JT9
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BU of 5jt9 by Molmil
Thermolysin in complex with JC106.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JXN
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BU of 5jxn by Molmil
Thermolysin in complex with JC240.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-13
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
3GC4
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BU of 3gc4 by Molmil
tRNA-guanine transglycosylase in complex with inhibitor
分子名称: 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2009-02-21
公開日2009-12-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
3GC5
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BU of 3gc5 by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2009-02-21
公開日2009-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
3GE7
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BU of 3ge7 by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2009-02-25
公開日2009-12-15
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
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2024-11-13
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2024-10-23
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
5DR7
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BU of 5dr7 by Molmil
Endothiapepsin in complex with fragment 311
分子名称: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
著者Heine, A, Schiebel, J, Klebe, G.
登録日2015-09-15
公開日2016-09-28
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.234 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR1
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BU of 5dr1 by Molmil
Endothiapepsin in complex with fragment 278
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
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2024-10-23
実験手法X-RAY DIFFRACTION (1.45 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2024-11-20
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
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2024-10-23
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
5DR3
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BU of 5dr3 by Molmil
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2024-11-20
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
2IKH
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BU of 2ikh by Molmil
Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID
著者Steuber, H, Koch, C, Heine, A, Klebe, G.
登録日2006-10-02
公開日2007-05-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2IKJ
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BU of 2ikj by Molmil
Human aldose reductase complexed with nitro-substituted IDD-type inhibitor
分子名称: (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Steuber, H, Koch, C, Heine, A, Klebe, G.
登録日2006-10-02
公開日2007-05-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
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2024-11-13
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
5DR0
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BU of 5dr0 by Molmil
Endothiapepsin in complex with fragment 203
分子名称: 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, 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2024-11-06
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
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2024-11-13
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

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件を2025-07-09に公開中

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