1T4U

Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin

Summary for 1T4U

Entry DOI	10.2210/pdb1t4u/pdb
Descriptor	Prothrombin, Hirudin IIIA, 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, ... (5 entities in total)
Functional Keywords	hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Homo sapiens (human) More
Cellular location	Secreted, extracellular space: P00734 P00734 Secreted: P28507
Total number of polymer chains	3
Total formula weight	34830.77
Authors	Spurlino, J. (deposition date: 2004-04-30, release date: 2005-03-22, Last modification date: 2024-10-09)
Primary citation	Lu, T.,Markotan, T.,Coppo, F.,Tomczuk, B.,Crysler, C.,Eisennagel, S.,Spurlino, J.,Gremminger, L.,Soll, R.M.,Giardino, E.C.,Bone, R. Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14:3727-3731, 2004 Cited by PubMed Abstract: Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable. PubMed: 15203151 DOI: 10.1016/j.bmcl.2004.05.002 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation