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PDB: 1641 results

2Q1B
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BU of 2q1b by Molmil
Carbonic Anhydrase II in Complex with Saccharin
Descriptor: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Klebe, G, Heine, A, Koehler, K.
Deposit date:2007-05-24
Release date:2007-09-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
3TLL
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BU of 3tll by Molmil
tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor
Descriptor: 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Klebe, G, Immekus, F, Heine, A.
Deposit date:2011-08-30
Release date:2012-07-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.37 Å)
Cite: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
3RR4
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BU of 3rr4 by Molmil
tRNA-Guanine Transglycosylase in complex with N-Methyl-lin-Benzoguanine Inhibitor
Descriptor: 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Klebe, G, Immekus, F, Heine, A.
Deposit date:2011-04-29
Release date:2012-04-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite: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
Descriptor: 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Klebe, G, Immekus, F, Heine, A.
Deposit date:2011-05-15
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.82 Å)
Cite: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
Descriptor: 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Klebe, G, Immekus, F, Heine, A.
Deposit date:2011-06-27
Release date:2012-06-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.57 Å)
Cite: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
8P2R
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BU of 8p2r by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-05-16
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
1F3E
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BU of 1f3e by Molmil
A NEW TARGET FOR SHIGELLOSIS: RATIONAL DESIGN AND CRYSTALLOGRAPHIC STUDIES OF INHIBITORS OF TRNA-GUANINE TRANSGLYCOSYLASE
Descriptor: 3,5-DIAMINOPHTHALHYDRAZIDE, QUEUINE TRNA-RIBOSYLTRANSFERASE, ZINC ION
Authors:Graedler, U, Gerber, H.-D, Goodenough-Lashua, D.M, Garcia, G.A.G, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G.
Deposit date:2000-06-02
Release date:2000-06-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
J.Mol.Biol., 306, 2001
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
Descriptor: 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ritschel, T, Heine, A, Klebe, G.
Deposit date:2008-01-26
Release date:2009-02-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.78 Å)
Cite: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
3U9A
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BU of 3u9a by Molmil
Human Thrombin In Complex With MI330
Descriptor: (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-10-18
Release date:2012-10-24
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Thrombin Inhibition
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
Descriptor: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G.
Deposit date:2002-10-24
Release date:2003-04-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
5J25
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BU of 5j25 by Molmil
Endothiapepsin in complex with fragment 158
Descriptor: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2016-03-29
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
3KNE
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BU of 3kne by Molmil
Carbonic Anhydrase II H64C mutant in complex with an in situ formed triazole
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide, ...
Authors:Schulze-Wischeler, J, Heine, A, Klebe, G.
Deposit date:2009-11-12
Release date:2011-05-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Chemistry, 17, 2011
4FPT
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BU of 4fpt by Molmil
Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Di Pizio, A, Heine, A, Klebe, G.
Deposit date:2012-06-22
Release date:2013-07-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
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
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-20
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
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
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-04-20
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be Published
3BL3
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BU of 3bl3 by Molmil
tRNA guanine transglycosylase V233G mutant apo structure
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Tidten, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2007-12-10
Release date:2008-12-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
4MZN
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BU of 4mzn by Molmil
Thermolysin in complex with UBTLN59
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2013-09-30
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.172 Å)
Cite:Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
4MTW
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BU of 4mtw by Molmil
Thermolysin in complex with UBTLN36
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2013-09-20
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
4MWP
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BU of 4mwp by Molmil
Thermolysin in complex with UBTLN46
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2013-09-25
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
4N4E
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BU of 4n4e by Molmil
Thermolysin in complex with UBTLN58
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2013-10-08
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
4N66
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BU of 4n66 by Molmil
Thermolysin in complex with UBTLN37
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2013-10-11
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
8BJL
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BU of 8bjl by Molmil
Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
Descriptor: 2-(6-fluoranylindol-1-yl)ethanoic acid, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-11-04
Release date:2023-11-15
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Human Aldose Reductase in Complex with a Ligand with a Fluoro-Indol-Acetic-Acid Structure (Schl44172)
To Be Published
4Y37
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BU of 4y37 by Molmil
Endothiapepsin in complex with fragement 305
Descriptor: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
2FZB
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BU of 2fzb by Molmil
Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution.
Descriptor: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase
Authors:Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G.
Deposit date:2006-02-09
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite: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
4FRC
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BU of 4frc by Molmil
Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
Authors:Di Pizio, A, Heine, A, Klebe, G.
Deposit date:2012-06-26
Release date:2013-07-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published

221051

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