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. Author manuscript; available in PMC: 2021 Dec 1.
Published in final edited form as: DNA Repair (Amst). 2020 Oct 1;96:102985. doi: 10.1016/j.dnarep.2020.102985

Fig. 6.

Fig. 6.

Structural origins of the productive binding of Rad4/yeast XPC to (+) cis-B[a]P- dG*:C and avoidance of binding to the (+) cis-B [a]P-G*:Del duplex, delineated by MD studies. The initial binding state structure for the (+) cis-B[a]P-G*:C case shows extensive initial binding by BHD2 which leads to lesion extrusion and BHD3 insertion to achieve productive binding.In the initial binding state of the (+) cis-B[a]P-G*:Del duplex, binding by BHD2 is very limited and the DNA cannot untwist and open to permit BHD3 insertion to achieve productive binding. The view is into the minor groove, looking at the BHD2 ß-hairpin. BHD3 is in the back, inserted from the major groove side in the productive binding state. The key phenylalanine (F599) that is inserted is denoted. BHD2 is in cyan, and BHD3 is in red.