Determination of the binding mode for the cyclopentapeptide<scp>CXCR</scp>4 antagonist<scp>FC</scp>131 using a dual approach of ligand modifications and receptor mutagenesis

Abstract

Ligand modification, receptor mutagenesis and computational modelling approaches were used to identify the binding mode of FC131 in CXCR4, which was in agreement with binding modes suggested from previous SAR studies. Furthermore, insights into the mechanism for CXCR4 activation by CXCL12 were gained. The combined findings will facilitate future design of novel CXCR4 antagonists.