4dru
From Proteopedia
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| - | [[ | + | ==HCV NS5B in complex with macrocyclic INDOLE INHIBITOR== |
| + | <StructureSection load='4dru' size='340' side='right' caption='[[4dru]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4dru]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DRU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4DRU FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0LN:13-CYCLOHEXYL-3-METHOXY-17,22-DIMETHYL-7H-10,6-(METHANOIMINOTHIOIMINOBUTANOIMINOMETHANO)INDOLO[2,1-A][2]BENZAZEPINE-14,23-DIONE+16,16-DIOXIDE'>0LN</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </span></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4dru FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4dru OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4dru RCSB], [http://www.ebi.ac.uk/pdbsum/4dru PDBsum]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The concept of drug-likeness distills the physicochemical properties of small-molecule drugs to a set of rules. Macrocyclic drugs are known to break these rules. A structure-based macrocyclization strategy was applied to design new hepatitis C virus NS5B inhibitors with improved pharmocokinetic properties, exemplifying a rational strategy for overcoming the confines of standard "drug-like chemical space". | ||
| - | + | Structure-Based Macrocyclization Yields Hepatitis C Virus NS5B Inhibitors with Improved Binding Affinities and Pharmacokinetic Properties.,Cummings MD, Lin TI, Hu L, Tahri A, McGowan D, Amssoms K, Last S, Devogelaere B, Rouan MC, Vijgen L, Berke JM, Dehertogh P, Fransen E, Cleiren E, van der Helm L, Fanning G, Van Emelen K, Nyanguile O, Simmen K, Raboisson P, Vendeville S Angew Chem Int Ed Engl. 2012 Mar 30. doi: 10.1002/anie.201200110. PMID:22473861<ref>PMID:22473861</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
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==See Also== | ==See Also== | ||
*[[RNA polymerase|RNA polymerase]] | *[[RNA polymerase|RNA polymerase]] | ||
| - | + | == References == | |
| - | == | + | <references/> |
| - | < | + | __TOC__ |
| + | </StructureSection> | ||
[[Category: Hepatitis c virus]] | [[Category: Hepatitis c virus]] | ||
[[Category: RNA-directed RNA polymerase]] | [[Category: RNA-directed RNA polymerase]] | ||
| - | [[Category: Cummings, M D | + | [[Category: Cummings, M D]] |
| - | [[Category: Vendeville, S | + | [[Category: Vendeville, S]] |
[[Category: Hcv polymerase]] | [[Category: Hcv polymerase]] | ||
[[Category: Macrocycle inhibitor]] | [[Category: Macrocycle inhibitor]] | ||
[[Category: Thumb domain]] | [[Category: Thumb domain]] | ||
[[Category: Transferase-inhibitor complex]] | [[Category: Transferase-inhibitor complex]] | ||
Revision as of 17:42, 9 December 2014
HCV NS5B in complex with macrocyclic INDOLE INHIBITOR
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