1JWT

CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR

Summary for 1JWT

Entry DOI	10.2210/pdb1jwt/pdb
Descriptor	Prothrombin, 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE (2 entities in total)
Functional Keywords	hydrolase
Biological source	Homo sapiens (human)
Cellular location	Secreted, extracellular space: P00734
Total number of polymer chains	1
Total formula weight	35616.63
Authors	Levesque, S.,St-Denis, Y.,Bachand, B.,Preville, P.,Leblond, L.,Winocour, P.D.,Edmunds, J.J.,Rubin, J.R.,Siddiqui, M.A. (deposition date: 2001-09-05, release date: 2002-02-27, Last modification date: 2024-10-16)
Primary citation	Levesque, S.,St-Denis, Y.,Bachand, B.,Preville, P.,Leblond, L.,Winocour, P.D.,Edmunds, J.J.,Rubin, J.R.,Siddiqui, M.A. Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues. Bioorg.Med.Chem.Lett., 11:3161-3164, 2001 Cited by PubMed Abstract: Peptidomimetic inhibitors of thrombin lacking the important Ser195-carbonyl interaction have been prepared. The binding energy lost after the removal of the activated carbonyl was recaptured through a series of modifications of the P1 residues of the bicyclic lactam inhibitors. Selected substituted compounds displayed useful pharmacological profiles both in vitro and in vivo. PubMed: 11720865 DOI: 10.1016/S0960-894X(01)00661-8 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation