6GBW
Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide)
Summary for 6GBW
Entry DOI | 10.2210/pdb6gbw/pdb |
Related | 3RML 5JFD 5JZY 5LCE 5LPD |
Descriptor | Prothrombin, Hirudin variant-2, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (8 entities in total) |
Functional Keywords | coagulation, blood clotting, convertion of fibrinogen to fibrin, blood clotting inhibitor, thrombin inhibitor, preorganization, glycosylation, blood, hydrolase |
Biological source | Homo sapiens (Human) More |
Total number of polymer chains | 3 |
Total formula weight | 36426.91 |
Authors | Sandner, A.,Heine, A.,Klebe, G. (deposition date: 2018-04-16, release date: 2019-04-24, Last modification date: 2024-01-17) |
Primary citation | Sandner, A.,Hufner-Wulsdorf, T.,Heine, A.,Steinmetzer, T.,Klebe, G. Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62:9753-9771, 2019 Cited by PubMed: 31633354DOI: 10.1021/acs.jmedchem.9b01196 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.45 Å) |
Structure validation
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