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. Author manuscript; available in PMC: 2015 May 7.
Published in final edited form as: Nat Commun. 2014 Nov 7;5:5223. doi: 10.1038/ncomms6223

Figure 7. Molecular dynamics simulations of RD1 variants.

Figure 7

(a) Specific hydrogen bonding and salt-bridge interactions are shown for A6-c134:Tax/HLA-A2. (b) A superposition of A6-c134:Tax/HLA-A2 and RD1-MART1:MART1/HLA-A2 (3QDG/DMF5-orientation), highlighting the extra space created by the curvature of MART1 but not by Tax. (c) Insertion of tryptophan W101α of RD1-MART1 into the interface between MART1 and HLA-A2 in the 3QDG/DMF5-orientation. (d) Insertion of tryptophan W98β of RD1-MART1 into the interface between MART1 and HLA-A2 in the 3HG1/Mel5-orientation. (e) Salt bridge interactions that occur in the 3QDG/DMF5-orientation of the RD1-MART1:MART1/HLA-A2 complex. (f) The absence of tryptophan insertion in RD1-MART1 when Tax replaces MART1 in the HLA-A2 complex (4FTV/A6-c134 orientation).