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. Author manuscript; available in PMC: 2011 Mar 26.

Published in final edited form as: J Mol Biol. 2010 Jan 22;397(2):600–615. doi: 10.1016/j.jmb.2010.01.033

Fig. 8 — Differences in His67’s dynamic display pattern could affect whether raltegravir can bind well. The chi 1 dihedral angle (in panel a) measures the direction H67 points along the surface of integrase, while the chi 2 dihedral (in panel b) measures the librational motion (or “wobbling”) of H67’s side-chain. H67 is a critical residue: H67 mutants are noninfectious.³⁴ Although no significant differences were observed in the chi 2 dihedral values amongst the wild type’s MD, the , and the , substantial differences were displayed in the chi 1 values. The 3 conformations of the G140S/Q148H mutant against which raltegravir docks well were all from chi 1’s population I. Of the 9 w.t. conformations against which raltegravir docks well, 6 were also from chi 1’s population I, but 3 were from population III, which contains rotamers of H67 that were never sampled during 20 ns of MD on the G140S/Q148H mutant.

Fig. 8 — Differences in His67’s dynamic display pattern could affect whether raltegravir can bind well. The chi 1 dihedral angle (in panel a) measures the direction H67 points along the surface of integrase, while the chi 2 dihedral (in panel b) measures the librational motion (or “wobbling”) of H67’s side-chain. H67 is a critical residue: H67 mutants are noninfectious.³⁴ Although no significant differences were observed in the chi 2 dihedral values amongst the wild type’s MD, the , and the , substantial differences were displayed in the chi 1 values. The 3 conformations of the G140S/Q148H mutant against which raltegravir docks well were all from chi 1’s population I. Of the 9 w.t. conformations against which raltegravir docks well, 6 were also from chi 1’s population I, but 3 were from population III, which contains rotamers of H67 that were never sampled during 20 ns of MD on the G140S/Q148H mutant.