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5JSS
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BU of 5jss by Molmil
Thermolysin in complex with JC149.
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JT6
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BU of 5jt6 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carbohydrazide
Descriptor: 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide, CHLORIDE ION, GLYCEROL, ...
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 (1.54 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
5JSW
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BU of 5jsw by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
Descriptor: 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
4PUN
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BU of 4pun by Molmil
tRNA-Guanine Transglycosylase (TGT) Apo-Structure pH 7.8
Descriptor: DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-03-13
Release date:2014-07-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite: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
Descriptor: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.249 Å)
Cite: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
5L8P
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BU of 5l8p by Molmil
Thermolysin in complex with JC114 (PEG400 cryo protectant)
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-06-08
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
4Q4R
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BU of 4q4r by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(Morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.448 Å)
Cite: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
4Q8T
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BU of 4q8t by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(2-phenylethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q8W
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BU of 4q8w by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoic acid
Descriptor: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q8N
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BU of 4q8n by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262C Apo Structure
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
5J9N
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BU of 5j9n by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carbohydrazide
Descriptor: 2-(methylamino)-1H-benzimidazole-5-carbohydrazide, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-10
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.64 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
5J9O
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BU of 5j9o by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-(methylamino)-1H-benzo[d]imidazol-6-yl)guanidine
Descriptor: CHLORIDE ION, GLYCEROL, N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-10
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.41 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
4MTB
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BU of 4mtb by Molmil
Bovine trypsin in complex with small molecule inhibitor
Descriptor: (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide, CALCIUM ION, Cationic trypsin, ...
Authors:Wagner, S, Heine, A, Steinmetzer, T.
Deposit date:2013-09-19
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:X-ray structure of trypsin-inhibitor-complex
To be Published
5L3U
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BU of 5l3u by Molmil
Thermolysin in complex with JC149 (MPD cryo protectant)
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-05-24
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
4Q8U
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BU of 4q8u by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with Methyl 4-[2-({6-amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoate
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q8Q
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BU of 4q8q by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262C in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.721 Å)
Cite:Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
5JT7
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BU of 5jt7 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazol-6-yl)guanidine
Descriptor: GLYCEROL, N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine, Queuine tRNA-ribosyltransferase, ...
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 (1.7 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
5JS6
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BU of 5js6 by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD.
Descriptor: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
Deposit date:2016-05-07
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.002 Å)
Cite: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
5JS3
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BU of 5js3 by Molmil
Thermolysin in complex with JC114.
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
Deposit date:2016-05-07
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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
5LCU
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BU of 5lcu by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LL8
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BU of 5ll8 by Molmil
Human Carbonic Anhydrase II in complex with aliphatic Benzenesulfonamide inhibitor.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-butylbenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Crystallographic, kinetic and thermodynamic characterization of aliphatic Benzenesulfonamides as Ligands of human Carbonic Anhydrase II
To Be Published
5JSV
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BU of 5jsv by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
4Q4Q
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BU of 4q4q by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.41 Å)
Cite: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
4Q8V
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BU of 4q8v by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile
Descriptor: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.396 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published

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PDB entries from 2024-08-28

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