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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
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
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
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
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
2AGT
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BU of 2agt by Molmil
Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat
Descriptor: (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ...
Authors:Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A.
Deposit date:2005-07-27
Release date:2005-09-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1 Å)
Cite:Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
3KIG
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BU of 3kig by Molmil
Mutant carbonic anhydrase II in complex with an azide and an alkyne
Descriptor: 2-azido-N-(2-sulfanylethyl)ethanamide, 3-ethynylbenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Schulze-Wischeler, J, Niehage, N.U, Heine, A, Klebe, G.
Deposit date:2009-11-02
Release date:2010-11-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Chemistry, 17, 2011
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
4LAP
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BU of 4lap by Molmil
Endothiapepsin in complex with thiophen-based inhibitor SAP114
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Park, A, Heine, A, Klebe, G.
Deposit date:2013-06-20
Release date:2014-12-24
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Endothiapepsin in Complex with Thiophen based Inhibitors
To be Published
4LEQ
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BU of 4leq by Molmil
tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2013-06-26
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.405 Å)
Cite:Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT).
Chemistry, 21, 2015
4D91
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BU of 4d91 by Molmil
Thermolysin In Complex With DMSO And Acetate
Descriptor: ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2012-01-11
Release date:2013-01-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Thermolysin Inhibition
To be Published
4D9W
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BU of 4d9w by Molmil
Thermolysin In Complex With UBTLN32
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2012-01-12
Release date:2013-01-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.381 Å)
Cite:Thermolysin Inhibition
To be Published
7APM
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BU of 7apm by Molmil
tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL.
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-10-18
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
7APL
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BU of 7apl by Molmil
tRNA-guanine transglycosylase G87C mutant spin-labeled with MTSL
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Nguyen, D, Heine, A, Klebe, G.
Deposit date:2020-10-18
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
6ERT
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BU of 6ert by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117
Descriptor: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor
Authors:Mueller, J.M, Heine, A, Klebe, G.
Deposit date:2017-10-19
Release date:2018-10-31
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6F14
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BU of 6f14 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2017-11-21
Release date:2018-12-12
Method:X-RAY DIFFRACTION (1.867 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
3RML
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BU of 3rml by Molmil
Human Thrombin in complex with MI331
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-21
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RLY
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BU of 3rly by Molmil
Human Thrombin in complex with MI329
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-20
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RMN
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BU of 3rmn by Molmil
Human Thrombin in complex with MI341
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-04-21
Release date:2012-04-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3S3J
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BU of 3s3j by Molmil
Transglutaminase 2 in complex with a novel inhibitor
Descriptor: GLYCEROL, Peptide inhibitor, Protein-glutamine gamma-glutamyltransferase 2, ...
Authors:Lindemann, I, Heine, A, Klebe, G.
Deposit date:2011-05-18
Release date:2012-06-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Inhibitors of Transglutaminase 2: A therapeutic option in celiac disease
To be Published
8CNP
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BU of 8cnp by Molmil
Human Aldose Reductase Mutant L300G 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:2023-02-24
Release date:2024-03-06
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8CNF
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BU of 8cnf by Molmil
Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Klee, L.-S, Heine, A, Klebe, G.
Deposit date:2023-02-22
Release date:2024-03-06
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
2BBF
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BU of 2bbf by Molmil
Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase
Authors:Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
Deposit date:2005-10-17
Release date:2007-04-24
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
7NHW
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BU of 7nhw by Molmil
Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
Descriptor: CHLORIDE ION, CHLORZOXAZONE, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-02-11
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with chlorzoxazone
To be published
7NL8
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BU of 7nl8 by Molmil
Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
Descriptor: 3-methylbenzohydrazide, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-02-22
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystal structure of a shortened IpgC variant in complex with 3-methylbenzohydrazide
To be published

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