Table 2.
Analyses of interaction between HsrA and selected DHP drugs.
| DHP Drug | ITC a | Molecular Docking b | |||
|---|---|---|---|---|---|
| n | Kd (µM) | ΔH (kcal/mol) | ΔG (kcal/mol) | Interacting Residues | |
| Nifedipine | 0.74 | 15 | −5.0 | −6.6 | T206, R192, Y212, R208, K165 |
| Nicardipine | 0.72 | 3.0 | −2.0 | −7.5 | T153, E133, F149, R157, S68 |
| Nisoldipine | 0.70 | 11 | −2.2 | −6.8 | R157, T153, E133, P130, D131 |
| Nimodipine | 0.71 | 4.1 | −2.1 | −7.3 | P198, M195, I135, P148, K145, K194, V144 |
| Nitrendipine | 0.75 | 9.0 | −2.6 | −6.9 | P148, K147, Q190, V186, V183, V179, W173 |
| Lercanidipine | 0.81 | 20 | −4.8 | −6.4 | P148, A187, Q190, V183, W173 |
a Absolute error in n is 0.06, relative error in Kd is 40%, absolute error in ΔH is 0.4 kcal/mol, and absolute error in ΔG is 0.2 kcal/mol. b Amino acid residues directly involved in forming the helix-turn-helix (HTH) DNA binding motif of HsrA are highlighted in bold fonts.