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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
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
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
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
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
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
5JVI
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BU of 5jvi by Molmil
Thermolysin in complex with JC148.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-11
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.12 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
5JSV
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BU of 5jsv by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.17 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
5JZY
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BU of 5jzy by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-05-17
公開日2017-06-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
5L41
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BU of 5l41 by Molmil
Thermolysin in complex with JC148 (MPD cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-24
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 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
5L8P
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BU of 5l8p by Molmil
Thermolysin in complex with JC114 (PEG400 cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-06-08
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.29 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
5L3U
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BU of 5l3u by Molmil
Thermolysin in complex with JC149 (MPD cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-24
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.23 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
5LL8
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BU of 5ll8 by Molmil
Human Carbonic Anhydrase II in complex with aliphatic Benzenesulfonamide inhibitor.
分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-butylbenzenesulfonamide, Carbonic anhydrase 2, ...
著者Gloeckner, S, Heine, A, Klebe, G.
登録日2016-07-27
公開日2017-08-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Crystallographic, kinetic and thermodynamic characterization of aliphatic Benzenesulfonamides as Ligands of human Carbonic Anhydrase II
To Be Published
5LPD
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BU of 5lpd by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide
分子名称: (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-08-12
公開日2017-07-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
5LPS
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BU of 5lps by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 1,2-ETHANEDIOL, 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-08-14
公開日2017-08-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
5LVD
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BU of 5lvd by Molmil
Thermolysin in complex with inhibitor (JC67)
分子名称: (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-09-14
公開日2017-08-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
5LCE
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BU of 5lce by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide
分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-06-21
公開日2017-07-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
5LPO
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BU of 5lpo by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 1,2-ETHANEDIOL, 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-08-14
公開日2017-08-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
5LPT
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BU of 5lpt by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-08-14
公開日2017-08-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
5M0B
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BU of 5m0b by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-10-04
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.506 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LIF
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BU of 5lif by Molmil
Thermolysin in complex with inhibitor
分子名称: (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-07-14
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.
ACS Chem. Biol., 12, 2017
5LWS
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BU of 5lws by Molmil
Endothiapepsin in complex with fragment 177 and a derivative thereof
分子名称: 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWR
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BU of 5lwr by Molmil
Endothiapepsin in complex with a derivative of fragment 177
分子名称: 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ...
著者Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017

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件を2024-05-29に公開中

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