Fig. 7: Molecular dynamics simulation of the Rev1/DNA/rCTP ternary complex structure.
From: Mechanism of nucleotide discrimination by the translesion synthesis polymerase Rev1
a Focused view of the Rev1 R324 side chain and incoming rCTP (Watson-Crick conformation) showing the distances monitored throughout the MD simulation (left). Representative distance profiles for R324Nε-rCTPO2 and the R324Nn2-rCTPN3 in the Rev1/DNA/rCTP ternary complex MD simulation (right). Each datapoint represents the distance (Å) between the indicated atoms at a single snapshot (1 ns) from the MD simulation. The replicate experiment can be found in Supplementary Fig. 8a. b Representative pseudorotation angle profile for the rCTP ribose sugar throughout the MD simulation. Each datapoint represents the pseudorotation angle of the rCTP ribose sugar at a single snapshot (1 ns) from the MD simulation. The replicate experiment can be found in Supplementary Fig. 8b. c Pseudorotation angle profiles for the dCTP ribose sugar throughout the MD simulation34. Each datapoint represents the pseudorotation angle of the dCTP ribose sugar at a single snapshot (1 ns) from the MD simulation. Source data for this figure are provided as a Source Data file.
