1S39
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | Authors: | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | Deposit date: | 2004-01-12 | Release date: | 2004-11-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 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
|
|
5JSV
| 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
|
|
1P0D
| CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) CRYSTALLISED AT PH 5.5 | Descriptor: | Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-10 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme
tRNA-guanine transglycosylase and their implications for substrate selectivity,
reaction mechanism and structure-based drug design Chembiochem, 4, 2003
|
|
5ICS
| |
1OQ5
| CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | Authors: | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | Deposit date: | 2003-03-07 | Release date: | 2004-03-23 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J.Med.Chem., 47, 2004
|
|
5L41
| Thermolysin in complex with JC148 (MPD cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | 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 (1.25 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
|
|
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
|
|
6SOX
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-08-30 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 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
|
|
5L8P
| 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
|
|
5L3U
| 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
|
|
4LHH
| Endothiapepsin in complex with 2mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-07-01 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
5LCP
| |
5LCT
| |
5MA7
| Structure of thermolysin in complex with inhibitor (JC306). | Descriptor: | (2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-11-03 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
|
|
1OZQ
| CRYSTAL STRUCTURE OF THE MUTATED TRNA-GUANINE TRANSGLYCOSYLASE (TGT)Y106F COMPLEXED WITH PREQ1 | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-09 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
|
|
5LCR
| |
5M5F
| Thermolysin in complex with inhibitor and krypton | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-10-21 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
|
|
5LWD
| Thermolysin in complex with inhibitor (JC96) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-09-15 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS Chem. Biol., 12, 2017
|
|
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
|
|
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
|
|
4KTY
| Fibrin-stabilizing factor with a bound ligand | Descriptor: | CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2013-05-21 | Release date: | 2013-12-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants. Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
4LBT
| Endothiapepsin in complex with 100mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Winquist, J, Klebe, G. | Deposit date: | 2013-06-21 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
5I09
| |
5LCU
| |
4KUP
| Endothiapepsin in complex with 20mM acylhydrazone inhibitor | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2013-05-22 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.311 Å) | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry. Angew.Chem.Int.Ed.Engl., 53, 2014
|
|