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PDB: 1641 results
4FVO
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BU of 4fvo by Molmil
Carbonic Anhydrase II in complex with N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Di Pizio, A, Heine, A, Klebe, G.
Deposit date:2012-06-29
Release date:2013-07-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
4GCX
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BU of 4gcx by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-07-31
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.42 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
1OZQ
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BU of 1ozq by Molmil
CRYSTAL STRUCTURE OF THE MUTATED TRNA-GUANINE TRANSGLYCOSYLASE (TGT)Y106F COMPLEXED WITH PREQ1
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G.
Deposit date:2003-04-09
Release date:2003-09-30
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
1OZM
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BU of 1ozm by Molmil
Y106F mutant of Z. mobilis TGT
Descriptor: Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G.
Deposit date:2003-04-09
Release date:2003-09-30
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
1P0E
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BU of 1p0e by Molmil
CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) COCRYSTALLISED WITH PREQ1 AT PH 5.5
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G.
Deposit date:2003-04-10
Release date:2003-09-30
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
4FU5
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BU of 4fu5 by Molmil
Carbonic Anhydrase II in complex with N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
Authors:Di Pizio, A, Heine, A, Klebe, G.
Deposit date:2012-06-28
Release date:2013-07-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:HIgh resolution crystal structures of Carbonic Anhzdrase II in complex with nonvel sulfamide binders
To be Published
4GD0
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BU of 4gd0 by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-07-31
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.29 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
4GB2
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BU of 4gb2 by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor
Descriptor: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2012-07-26
Release date:2013-07-31
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
To be Published
4H7Z
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BU of 4h7z by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with guanine
Descriptor: GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ...
Authors:Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-09-21
Release date:2012-10-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.68 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
4H6E
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BU of 4h6e by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-09-19
Release date:2012-11-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.42 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
7AXW
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BU of 7axw by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24)
Descriptor: ISOQUINOLIN-1-AMINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2020-11-10
Release date:2021-11-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
7AXT
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BU of 7axt by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24)
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, isoquinoline-5-carboxylic acid
Authors:Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2020-11-10
Release date:2021-11-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
4HSH
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BU of 4hsh by Molmil
tRNA-guanine transglycosylase Y106F, V233G mutant in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-10-30
Release date:2012-11-28
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.56 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
4HVX
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BU of 4hvx by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-11-07
Release date:2012-12-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.82 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
5EG4
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BU of 5eg4 by Molmil
BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR
Descriptor: (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ...
Authors:Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G.
Deposit date:2015-10-26
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
4HQV
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BU of 4hqv by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine
Descriptor: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2012-10-26
Release date:2012-11-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.66 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
4HTB
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BU of 4htb by Molmil
tRNA-guanine transglycosylase Y330C mutant in space group C2
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, ZINC ION, ...
Authors:Jakobi, S, Klebe, G.
Deposit date:2012-11-01
Release date:2013-11-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:What Glues a Homodimer Together: Systematic Analysis of the Stabilizing Effect of an Aromatic Hot Spot in the Protein-Protein Interface of the tRNA-Modifying Enzyme Tgt.
Acs Chem.Biol., 10, 2015
3BIU
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BU of 3biu by Molmil
Human thrombin-in complex with UB-THR10
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ...
Authors:Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
4IPP
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BU of 4ipp by Molmil
tRNA-guanine-transglycosylase (TGT) mutant V262D APO-Structure
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2013-01-10
Release date:2014-01-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Investigating the advantage of ligands with residual mobility in binding mutated TGT
To be Published
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
Descriptor: 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ritschel, T, Heine, A, Klebe, G.
Deposit date:2009-02-21
Release date:2009-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
1OQ5
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BU of 1oq5 by Molmil
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR
Descriptor: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION
Authors:Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G.
Deposit date:2003-03-07
Release date:2004-03-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
3BIV
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BU of 3biv by Molmil
Human thrombin-in complex with UB-THR11
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ...
Authors:Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
6EH2
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BU of 6eh2 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2017-09-12
Release date:2018-10-10
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6EH3
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BU of 6eh3 by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor, ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2017-09-12
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190
To be published
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
Descriptor: 1,2-ETHANEDIOL, 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide, CHLORIDE ION, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.21 Å)
Cite: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

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PDB entries from 2024-06-12

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