5JFD

Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide

Summary for 5JFD
Related3EQ0
Related PRD IDPRD_000667
DescriptorProthrombin, Hirudin variant-2, (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, ... (9 entities in total)
Functional Keywordscoagulation, blood clotting, convertion of fibrinogen to fibrin, blood clotting inhibitor, thrombin inhibitor, preorganization, glycosylation, blood, hydrolase
Biological sourceHomo sapiens (Human)
More
Total number of polymer chains3
Total formula weight36532.97
Authors
Sandner, A.,Heine, A.,Klebe, G. (deposition date: 2016-04-19, release date: 2017-05-24, Last modification date: 2020-07-29)
Primary citationHeine, A.,Hufner-Wulsdorf, T.,Klebe, G.,Sandner, A.,Steinmetzer, T.
Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62:9753-9771, 2019
PubMed: 31633354
DOI: 110.1021/acs.jmedchem.9b01196
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.46 Å)
Structure validation
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PDB entries from 2021-06-23