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: 31633354 DOI: 10.1021/acs.jmedchem.9b01196 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.45 Å)

Structure validation