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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
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
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
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
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)
Descriptor: (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease
Authors:Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
Deposit date:2008-03-17
Release date:2009-03-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
2IKI
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BU of 2iki by Molmil
Human aldose reductase complexed with halogenated IDD-type inhibitor
Descriptor: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Koch, C, Heine, A, Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
2IKG
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BU of 2ikg by Molmil
Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A
Descriptor: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Steuber, H, Koch, C, Heine, A, Klebe, G.
Deposit date:2006-10-02
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution
J.Mol.Biol., 368, 2007
6TXP
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BU of 6txp by Molmil
Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: (2-carbamoyl-5-fluorophenoxy)acetic acid, 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, ...
Authors:Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
Deposit date:2020-01-14
Release date:2021-01-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
4LBU
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BU of 4lbu by Molmil
tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2013-06-21
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.17 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
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
Last modified:2024-11-27
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
6QCK
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BU of 6qck by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid, DIMETHYL SULFOXIDE, ...
Authors:Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2018-12-28
Release date:2020-01-29
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
1V2K
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BU of 1v2k by Molmil
Factor XA specific Inhibitor in complex with bovine trypsin variant X(triple.Glu)bT.D2
Descriptor: CALCIUM ION, SULFATE ION, Trypsin, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2Q
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BU of 1v2q by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSWI)bT.B4
Descriptor: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2S
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BU of 1v2s by Molmil
Benzamidine in complex with bovine trypsin variant X(SSFI.Glu)bT.D1
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2J
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BU of 1v2j by Molmil
BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSRI)bT.C1
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2O
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BU of 1v2o by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.B4
Descriptor: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2M
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BU of 1v2m by Molmil
Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.A1
Descriptor: BENZAMIDINE, SULFATE ION, Trypsin
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2U
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BU of 1v2u by Molmil
Benzamidine in complex with bovine trypsin varinat X(SSAI)bT.D1
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2T
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BU of 1v2t by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSFI.Glu)bT.B4
Descriptor: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2V
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BU of 1v2v by Molmil
Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2N
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BU of 1v2n by Molmil
Potent factor XA inhibitor in complex with bovine trypsin variant X(99/175/190)bT
Descriptor: 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Trypsin
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2L
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BU of 1v2l by Molmil
Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.D1
Descriptor: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2P
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BU of 1v2p by Molmil
Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.A4
Descriptor: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ...
Authors:Rauh, D, Klebe, G, Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004

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