5I02
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![BU of 5i02 by Molmil](/molmil-images/mine/5i02) | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-02-03 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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6SPU
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![BU of 6spu by Molmil](/molmil-images/mine/6spu) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid | Descriptor: | 3-AMINOBENZOIC ACID, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-02 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6SQ1
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![BU of 6sq1 by Molmil](/molmil-images/mine/6sq1) | Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A crystallographic study of cAMP-dependent Protein Kinase A in complex with different Fasudil-derivatives To Be Published
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5JGM
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![BU of 5jgm by Molmil](/molmil-images/mine/5jgm) | 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
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6Y03
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![BU of 6y03 by Molmil](/molmil-images/mine/6y03) | |
6Y1P
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![BU of 6y1p by Molmil](/molmil-images/mine/6y1p) | Human Aldose Reductase Mutant L300/301A 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: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2020-02-13 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) To Be Published
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6YDY
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4L56
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![BU of 4l56 by Molmil](/molmil-images/mine/4l56) | tRNA guanine transglycosylase H333D mutant apo structure | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, T.X.P, Heine, A, Klebe, G. | Deposit date: | 2013-06-10 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 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
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5JXQ
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![BU of 5jxq by Molmil](/molmil-images/mine/5jxq) | TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE | Descriptor: | 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Neeb, M, Heine, A, Klebe, G. | Deposit date: | 2016-05-13 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding? Bioorg.Med.Chem., 24, 2016
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6YZC
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![BU of 6yzc by Molmil](/molmil-images/mine/6yzc) | |
5JS3
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![BU of 5js3 by Molmil](/molmil-images/mine/5js3) | 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
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6ZDE
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![BU of 6zde by Molmil](/molmil-images/mine/6zde) | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2,3,4,5,6-pentakis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Badran, M.J, Heine, A, Klebe, G. | Deposit date: | 2020-06-14 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol To Be Published
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6ZDI
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5JSS
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![BU of 5jss by Molmil](/molmil-images/mine/5jss) | 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
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5JSW
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![BU of 5jsw by Molmil](/molmil-images/mine/5jsw) | 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
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5JT9
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![BU of 5jt9 by Molmil](/molmil-images/mine/5jt9) | Thermolysin in complex with JC106. | 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: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JXN
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![BU of 5jxn by Molmil](/molmil-images/mine/5jxn) | Thermolysin in complex with JC240. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-13 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JVI
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![BU of 5jvi by Molmil](/molmil-images/mine/5jvi) | Thermolysin in complex with JC148. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-11 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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4H57
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![BU of 4h57 by Molmil](/molmil-images/mine/4h57) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2012-09-18 | Release date: | 2012-10-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin. Angew.Chem.Int.Ed.Engl., 52, 2013
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4NKC
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![BU of 4nkc by Molmil](/molmil-images/mine/4nkc) | Human Aldose Reductase complexed with Schl7764 at 1.12 A | Descriptor: | (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2013-11-12 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase To be Published
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5ICS
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6ESA
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![BU of 6esa by Molmil](/molmil-images/mine/6esa) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-19 | Release date: | 2018-10-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.307 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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5I09
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4Q4Q
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![BU of 4q4q by Molmil](/molmil-images/mine/4q4q) | 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
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6EM7
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![BU of 6em7 by Molmil](/molmil-images/mine/6em7) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, UPF0418 protein FAM164A, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-01 | Release date: | 2018-10-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.238 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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