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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Kaib, Philip S. J. Benz, Jörg Banner, David W. Salonen, Laura M. Haap, Wolfgang Diederich, François Mary, Jean-luc Schweizer, W. Bernd Kuster, Olivier Holland, Mareike C. |
| Description | Author Affiliation: Salonen LM ( Laboratorium für Organische Chemie, ETH Zürich, Wolfgang-Pauli-Strasse 10, HCI, 8093 Zürich, Switzerland.) |
| Abstract | Factor Xa, a serine protease from the blood coagulation cascade, is an ideal enzyme for molecular recognition studies, as its active site is highly shape-persistent and features distinct, concave sub-pockets. We developed a family of non-peptidic, small-molecule inhibitors with a central tricyclic core orienting a neutral heterocyclic substituent into the S1 pocket and a quaternary ammonium ion into the aromatic box in the S4 pocket. The substituents were systematically varied to investigate cation–π interactions in the S4 pocket, optimal heterocyclic stacking on the flat peptide walls lining the S1 pocket, and potential water replacements in both the S1 and the S4 pockets. Structure–activity relationships were established to reveal and quantify contributions to the binding free enthalpy, resulting from single-atom replacements or positional changes in the ligands. A series of high-affinity ligands with inhibitory constants down to $K_{i}=2 nM$ were obtained and their proposed binding geometries confirmed by X-ray co-crystal structures of protein–ligand complexes. |
| ISSN | 09476539 |
| e-ISSN | 15213765 |
| Journal | Chemistry - A European Journal |
| Issue Number | 1 |
| Volume Number | 18 |
| Language | English |
| Publisher | Wiley-VCH;ChemPubSoc Europe |
| Publisher Date | 2012-01-02 |
| Publisher Place | Germany |
| Access Restriction | Open |
| Subject Keyword | Enzyme Inhibitors Chemical Synthesis Factor Xa Inhibitors Isoxazoles Peptides Chemistry Thiophenes Binding Sites Crystallography, X-Ray Pharmacology Factor Xa Genetics Molecular Conformation Serine Endopeptidases Metabolism Stereoisomerism Thermodynamics Tyrosine Research Support, Non-U.S. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Catalysis |
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