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2Y5F
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BU of 2y5f by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2Y5H
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BU of 2y5h by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2Y5G
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BU of 2y5g by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
分子名称: 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
著者Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
登録日2011-01-13
公開日2011-12-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
4AXM
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BU of 4axm by Molmil
TRIAZINE CATHEPSIN INHIBITOR COMPLEX
分子名称: 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Ehmke, V, Diederich, F, Banner, D.W, Benz, J.
登録日2012-06-13
公開日2013-05-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Chemmedchem, 8, 2013
3C2Y
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BU of 3c2y by Molmil
tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-2-methyl-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-methyl-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2008-01-26
公開日2009-02-03
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
3U81
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BU of 3u81 by Molmil
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
分子名称: Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2011-10-15
公開日2012-02-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
5JGO
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BU of 5jgo by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-20
公開日2017-05-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be published
5J9O
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BU of 5j9o by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-(methylamino)-1H-benzo[d]imidazol-6-yl)guanidine
分子名称: CHLORIDE ION, GLYCEROL, N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.41 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
5JGM
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BU of 5jgm by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with ethyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-04-20
公開日2017-05-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be Published
5J9N
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BU of 5j9n by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-(methylamino)-1H-benzimidazole-5-carbohydrazide, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.64 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
1JR4
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BU of 1jr4 by Molmil
CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX
分子名称: CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ...
著者Ruf, A, Stihle, M.
登録日2001-08-10
公開日2002-08-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity.
Angew.Chem.Int.Ed.Engl., 40, 2001
4TMR
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BU of 4tmr by Molmil
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .
分子名称: CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C.
登録日2014-06-02
公開日2015-03-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
4FR1
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BU of 4fr1 by Molmil
tRNA-Guanine Transglycosylase cocrystallized with alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-06-26
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FSA
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BU of 4fsa by Molmil
tRNA-Guanine Transglycosylase soaked with pyridyl-alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-06-27
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FPS
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BU of 4fps by Molmil
tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-06-22
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4FR6
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BU of 4fr6 by Molmil
tRNA-Guanine Transglycosylase cocrystallized with pyridyl-alkine-substituted lin-benzoguanine ligand
分子名称: 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-06-26
公開日2013-07-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Studies on TGT homodimer interface
To be Published
4GI4
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BU of 4gi4 by Molmil
tRNA Guanine Transglycosylase in complex with disubstituted lin-benzoguanine inhibitor
分子名称: 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-08-08
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
4GG9
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BU of 4gg9 by Molmil
tRNA Guanine Transglycosylase in complex with thiophene-substituted lin-benzohypoxanthine inhibitor
分子名称: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-08-06
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
4GH3
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BU of 4gh3 by Molmil
tRNA Guanine Transglycosylase in complex with phenethyl substituted lin-benzohypoxanthine inhibitor
分子名称: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-08-07
公開日2013-09-04
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
4GKT
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BU of 4gkt by Molmil
tRNA Guanine Transglycosylase in complex with disubstituted lin-benzoguanine inhibitor
分子名称: 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-08-13
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
4GHR
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BU of 4ghr by Molmil
TGT D102N mutant in complex with lin-benzohypoxanthine inhibitor
分子名称: 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-08-08
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Protonation state analysis of the TGT active site
To be Published
4GH1
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BU of 4gh1 by Molmil
tRNA Guanine Transglycosylase in complex with morpholine substituted lin-benzohypoxanthine inhibitor
分子名称: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Immekus, F, Klebe, G.
登録日2012-08-07
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
4GIY
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BU of 4giy by Molmil
tRNA Guanine Transglycosylase in complex with disubstituted lin-benzoguanine inhibitor
分子名称: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Immekus, F, Klebe, G.
登録日2012-08-09
公開日2013-09-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Two-armed benzopurine inhibitors of TGT
To be Published
3HVH
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BU of 3hvh by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVI
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BU of 3hvi by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009

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