6ZUX

Crystal Structure of Thrombin in complex with compound42a

Summary for 6ZUX

Entry DOI	10.2210/pdb6zux/pdb
Descriptor	Prothrombin, Hirudin-2, [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone, ... (6 entities in total)
Functional Keywords	coagulation, blood clotting, convertion of fibrinogen to fibrin, blood clotting inhibitor, thrombin inhibitor, hydrolase
Biological source	Homo sapiens (Human) More
Total number of polymer chains	3
Total formula weight	35992.36
Authors	Schafer, M. (deposition date: 2020-07-23, release date: 2020-08-26, Last modification date: 2020-11-25)
Primary citation	Hillisch, A.,Gericke, K.M.,Allerheiligen, S.,Roehrig, S.,Schaefer, M.,Tersteegen, A.,Schulz, S.,Lienau, P.,Gnoth, M.,Puetter, V.,Hillig, R.C.,Heitmeier, S. Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63:12574-12594, 2020 Cited by PubMed: 33108181 DOI: 10.1021/acs.jmedchem.0c01035 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.94 Å)

Structure validation