6Z08
 
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol | | Descriptor: | P-NITROPHENOL, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2020-05-08 | | Release date: | 2020-12-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.49 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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6ZFK
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6ZFJ
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6YYZ
 | | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-05-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
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6YZA
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1R5Y
 | | Crystal Structure of TGT in complex with 2,6-Diamino-3H-Quinazolin-4-one Crystallized at PH 5.5 | | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | Deposit date: | 2003-10-13 | | Release date: | 2004-04-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
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6HSX
 | | Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2018-10-02 | | Release date: | 2019-10-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6I0W
 | | Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | | Descriptor: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-26 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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1S38
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE | | Descriptor: | 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G. | | Deposit date: | 2004-01-12 | | Release date: | 2004-07-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
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1Q4W
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE | | Descriptor: | 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | | Deposit date: | 2003-08-04 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
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6HNO
 | | 17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant H93A | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Bertoletti, N, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2018-09-17 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | 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
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1Q66
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5 | | Descriptor: | 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Meyer, E, Reuter, K, Stubbs, M.T, Garcia, G.A, Klebe, G. | | Deposit date: | 2003-08-12 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
J.Mol.Biol., 338, 2004
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6HQX
 | | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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5MB7
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5MHN
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6HXD
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | Descriptor: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-17 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.119 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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5MB3
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6I2D
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6I2B
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | | Descriptor: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.97 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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5MB6
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6HR3
 | | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-09-26 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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5MHL
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1SNY
 | | Carbonyl reductase Sniffer of D. melanogaster | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, sniffer CG10964-PA | | Authors: | Sgraja, T, Ulschmid, J, Becker, K, Schneuwly, S, Klebe, G, Reuter, K, Heine, A. | | Deposit date: | 2004-03-12 | | Release date: | 2004-09-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Insights into the Neuroprotective-acting Carbonyl Reductase Sniffer of Drosophila melanogaster.
J.Mol.Biol., 342, 2004
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6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-30 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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