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In an attempt to explore the known lack of affinity of murine CD4 to gp120, we have investigated peptides presenting the putative gp120-binding site of murine CD4 (mCD4). Molecular modeling indicates that mCD4 protein cannot bind gp120 due to steric clashes, while the larger conformational flexibility of mCD4 peptides allows an interaction. This finding is confirmed by experimental binding assays, which also evidenced specificity of the peptide-gp120 interaction. Molecular dynamics simulations indicate that the mCD4-peptide stably interacts with gp120 via an intermolecular <jats:italic>\u03b2<\/jats:italic>-sheet, while an important salt-bridge formed by a C-terminal lysine is lost. Fixation of the C-terminus by introducing a disulfide bridge between the N- and C-termini of the peptide significantly enhanced the affinity to gp120.<\/jats:p>","DOI":"10.1155\/2011\/736593","type":"journal-article","created":{"date-parts":[[2012,1,19]],"date-time":"2012-01-19T21:04:51Z","timestamp":1327007091000},"page":"1-12","source":"Crossref","is-referenced-by-count":7,"title":["Structural Basis for Species Selectivity in the HIV-1 gp120-CD4 Interaction: Restoring Affinity to gp120 in Murine CD4 Mimetic Peptides"],"prefix":"10.1155","volume":"2011","author":[{"given":"Kristin","family":"Kassler","sequence":"first","affiliation":[{"name":"Institute of Biochemistry, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, Fahrstra\u00dfe 17, 91054 Erlangen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Julia","family":"Meier","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Pharmacy, Friedrich-Alexander-Universit\u00e4t 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