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PDB: 1641 件
3TLL
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BU of 3tll by Molmil
tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor
分子名称: 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-08-30
公開日2012-07-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
2Q1B
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BU of 2q1b by Molmil
Carbonic Anhydrase II in Complex with Saccharin
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ...
著者Klebe, G, Heine, A, Koehler, K.
登録日2007-05-24
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
3RR4
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BU of 3rr4 by Molmil
tRNA-Guanine Transglycosylase in complex with N-Methyl-lin-Benzoguanine Inhibitor
分子名称: 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-04-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3SM0
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BU of 3sm0 by Molmil
tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor
分子名称: 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-06-27
公開日2012-06-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3S1G
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BU of 3s1g by Molmil
tRNA-Guanine Transglycosylase 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Klebe, G, Immekus, F, Heine, A.
登録日2011-05-15
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
1EFZ
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BU of 1efz by Molmil
MUTAGENESIS AND CRYSTALLOGRAPHIC STUDIES OF ZYMOMONAS MOBILIS TRNA-GUANINE TRANSGLYCOSYLASE TO ELUCIDATE THE ROLE OF SERINE 103 FOR ENZYMATIC ACTIVITY
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION
著者Gradler, U, Ficner, R, Garcia, G.A, Stubbs, M.T, Klebe, G, Reuter, K.
登録日2000-02-11
公開日2000-03-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase to elucidate the role of serine 103 for enzymatic activity.
FEBS Lett., 454, 1999
3CKT
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BU of 3ckt by Molmil
HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group)
分子名称: (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2008-03-17
公開日2009-03-24
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
6XUM
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BU of 6xum by Molmil
Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
登録日2020-01-20
公開日2021-02-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
1N2V
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BU of 1n2v by Molmil
Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
分子名称: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION
著者Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G.
登録日2002-10-24
公開日2003-04-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis
J.Med.Chem., 46, 2003
6EH0
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BU of 6eh0 by Molmil
Apo crystal structure of the Protein-Kinase A catalytic subunit from Criteculus
分子名称: cAMP-dependent protein kinase catalytic subunit alpha
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2017-09-12
公開日2018-10-10
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
4UFE
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BU of 4ufe by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide
分子名称: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-03-16
公開日2016-01-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.593 Å)
主引用文献Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UDW
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BU of 4udw by Molmil
Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-12
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5A2M
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BU of 5a2m by Molmil
Thrombin Inhibitor
分子名称: (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-05-20
公開日2016-06-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Thrombin Inhibition
To be Published
5AF9
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BU of 5af9 by Molmil
Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-01-20
公開日2015-08-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
5AFY
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BU of 5afy by Molmil
Thrombin in complex with 3-chloro-benzamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-01-27
公開日2015-08-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
2FZD
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BU of 2fzd by Molmil
Human aldose reductase complexed with tolrestat at 1.08 A resolution.
分子名称: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
著者Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
登録日2006-02-09
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
2FZ9
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BU of 2fz9 by Molmil
Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking.
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
著者Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
登録日2006-02-09
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
5ISK
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BU of 5isk by Molmil
Endothiapepsin in complex with fluorinated primary amine fragment
分子名称: 2-amino-1-(4-fluorophenyl)ethan-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-03-15
公開日2017-03-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5I06
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BU of 5i06 by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I03
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BU of 5i03 by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5I02
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BU of 5i02 by Molmil
tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
5ICS
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BU of 5ics by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase type 14 apoenzyme.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-02-23
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
5I09
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BU of 5i09 by Molmil
tRNA guanine transglycosylase (TGT) in soaked complex with Furanoside-Based lin-Benzoguanine 3
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-02-03
公開日2017-02-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
4PUJ
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BU of 4puj by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
4Q4S
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BU of 4q4s by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014

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