Monte Carlo-energy minimization of correolide in the Kv1.3 channel: possible role of potassium ion in ligand-receptor interactions

Table 3 Ligand-receptor energy predicted with various methodological setups ^a

Variations in the methodological setup ^b	Ligand-receptor energy (kcal/mol)
Standard protocol (see methods)	-20.6
Cutoff, 12 Å	-22.0
Electrostatics, ε = 2 d	-13.6
1,4 occupancy of selectivity-filter by K+ ions	-22.1
Ionized titrable residues	-23.4

^a Calculations were performed in the Kv1.2-based model 2/4 with correolide bound with the epoxy group towards the selectivity filter. Each value of the ligand-receptor energy was obtained in an MCM trajectory that started from the best structure found by the random search (Figure 2E) and terminated when the last 1000 energy minimizations did not decrease the energy of the apparent global minimum found.
^b Only deviations from the standard protocol are indicated.

ISSN: 1472-6807