1V2K
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2Q
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2T
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1ENU
| A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase | Descriptor: | 4-AMINOPHTHALHYDRAZIDE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | Authors: | Gradler, U, Gerber, H.D, Goodenough-Lashua, D.M, Garcia, G.A, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G. | Deposit date: | 2000-03-21 | Release date: | 2000-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase. J.Mol.Biol., 306, 2001
|
|
1V2N
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2S
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2J
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2O
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2M
| |
1V2U
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2L
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1EFZ
| MUTAGENESIS AND CRYSTALLOGRAPHIC STUDIES OF ZYMOMONAS MOBILIS TRNA-GUANINE TRANSGLYCOSYLASE TO ELUCIDATE THE ROLE OF SERINE 103 FOR ENZYMATIC ACTIVITY | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | Authors: | Gradler, U, Ficner, R, Garcia, G.A, Stubbs, M.T, Klebe, G, Reuter, K. | Deposit date: | 2000-02-11 | Release date: | 2000-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase to elucidate the role of serine 103 for enzymatic activity. FEBS Lett., 454, 1999
|
|
1V2P
| 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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2W
| Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1V2R
| Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)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: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
|
|
1F3E
| A NEW TARGET FOR SHIGELLOSIS: RATIONAL DESIGN AND CRYSTALLOGRAPHIC STUDIES OF INHIBITORS OF TRNA-GUANINE TRANSGLYCOSYLASE | Descriptor: | 3,5-DIAMINOPHTHALHYDRAZIDE, QUEUINE TRNA-RIBOSYLTRANSFERASE, ZINC ION | Authors: | Graedler, U, Gerber, H.-D, Goodenough-Lashua, D.M, Garcia, G.A.G, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G. | Deposit date: | 2000-06-02 | Release date: | 2000-06-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase. J.Mol.Biol., 306, 2001
|
|
1FJH
| THE CRYSTAL STRUCTURE OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY | Descriptor: | 3ALPHA-HYDROXYSTEROID DEHYDROGENASE/CARBONYL REDUCTASE | Authors: | Grimm, C, Ficner, R, Maser, E, Klebe, G, Reuter, K. | Deposit date: | 2000-08-08 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family. J.Biol.Chem., 275, 2000
|
|
1FK8
| THE CRYSTAL STRUCTURE OF THE BINARY COMPLEX WITH NAD OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY | Descriptor: | 3ALPHA-HYDROXYSTEROID DEHYDROGENASE/CARBONYL REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Grimm, C, Ficner, R, Maser, E, Klebe, G, Reuter, K. | Deposit date: | 2000-08-09 | Release date: | 2001-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family. J.Biol.Chem., 275, 2000
|
|
6QCK
| 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: | 2024-01-24 | 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
|
|
6QL0
| |
6RFH
| |
6ROB
| Human Carbonic Anhydrase II in complex with 4-cyanobenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-cyanobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-10 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.929 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
|
|
6ROT
| Thrombin in complex with MI2105 | Descriptor: | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2019-05-13 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.339 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
|
|
6RRG
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-17 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.127 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
|
|
6RS5
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-05-21 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
|
|