3D49
| Thrombin Inhibition | Descriptor: | BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-05-14 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Understanding Thrombin Inhibition To be Published
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3CKT
| HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-03-17 | Release date: | 2009-03-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
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7A3V
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A3X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-18 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A6D
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-25 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A4K
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-19 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A4X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | Deposit date: | 2020-08-20 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A0B
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-08-07 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A9E
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | Deposit date: | 2020-09-01 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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6ZQ2
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6ZZ2
| Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | Deposit date: | 2020-08-03 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14885437 Å) | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin To Be Published
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7AC9
| Thrombin in complex with D-arginine (j77) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | Deposit date: | 2020-09-10 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.393 Å) | Cite: | Thrombin in complex with D-arginine (j77) To be published
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7APM
| tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2020-10-18 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
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3DT0
| Understanding Thrombin Inhibition | Descriptor: | Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-07-14 | Release date: | 2009-06-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Understanding Thrombin Inhibition To be Published
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2PWC
| HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-11 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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3DUX
| Understanding Thrombin Inhibition | Descriptor: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-07-18 | Release date: | 2009-06-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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3DHK
| Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-06-18 | Release date: | 2009-05-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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2Q38
| Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | Deposit date: | 2007-05-30 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste. Angew.Chem.Int.Ed.Engl., 46, 2007
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7AYW
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2PQZ
| HIV-1 Protease in complex with a pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-03 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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7AXY
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2PWR
| HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ... | Authors: | Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-12 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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7AZV
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7B1U
| Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine | Descriptor: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2020-11-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine To be published
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3EGK
| KNOBLE Inhibitor | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | Deposit date: | 2008-09-10 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
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