1qj7
From Proteopedia
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NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
Overview
The binding modes of four active site-directed, acylating inhibitors of, human alpha-thrombin have been determined using X-ray crystallography., These inhibitors (GR157368, GR166081, GR167088, and GR179849) are, representatives of a series utilizing a novel 5, 5-trans-lactone template, to specifically acylate Ser195 of thrombin, resulting in an acyl complex., In each case the crystal structure of the complex reveals a binding mode, which is consistent with the formation of a covalent bond between the, ring-opened lactone of the inhibitor and residue Ser195. Improvements in, potency and selectivity of these inhibitors for thrombin are rationalized, on the basis of the observed protein/inhibitor interactions identified in, these complexes. Occupation of the thrombin S2 and S3 pockets is ... [(full description)]
About this Structure
1QJ7 is a [Protein complex] structure of sequences from [Hirudo medicinalis] and [Homo sapiens] with GR1 as [ligand]. Active as [Thrombin], with EC number [3.4.21.5]. Structure known Active Site: CAT. Full crystallographic information is available from [OCA].
Reference
Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template., Jhoti H, Cleasby A, Reid S, Thomas PJ, Weir M, Wonacott A, Biochemistry. 1999 Jun 22;38(25):7969-77. PMID:10387040
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