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. Author manuscript; available in PMC: 2014 Jul 19.
Published in final edited form as: ACS Chem Biol. 2013 Apr 24;8(7):1417–1422. doi: 10.1021/cb400125w

Figure 4. Molecular modeling of G35 in the Siglec-7 binding site.

Figure 4

(A) G35 was docked into a composite model of existing Siglec-7 crystal structures by keeping the sialic acid and sialic acid binding site fixed, and carrying out a low mode MD simulation on surrounding flexible residues and the sialic acid substituent. (B) Expansion of the interactions between Siglec-7 and the sialic acid scaffold. (C) A close-up view of the proposed interactions between Siglec-7 and the triazole-linked fluorescein moiety of G35. (D) Summary of all of the proposed interactions, and the nature of these interactions, between Siglec-7 and G35.