Table 3.
Correlation coefficients for distances of Zn2+-His-Nδ1 and salt bridge interaction pairs during Hv1 F·Zn2+ MD simulations
Zn2+ interactionSalt bridgeConstraintPCC
H140-Nδ1 D112-R205 + 0.004 
  − 0.13 
H193-Nδ1 D112-R205 + −0.0002 
  − 0.52 
H140-Nδ1 D112-R208 + ND 
  − 0.58 
H193-Nδ1 D112-R208 + ND 
  − 0.73 
H140-Nδ1 E153-R208 + ND 
  − −0.39 
H193-Nδ1 E153-R208 + ND 
  − −0.46 
H140-Nδ1 E153-K157 + −0.0003 
  − 0.32 
H193-Nδ1 E153-K157 + 0.003 
  − 0.28 
H140-Nδ1 E171-K157 + 0.01 
  − 0.23 
H193-Nδ1 E171-K157 + −0.01 
  − 0.18 
H140-Nδ1 E171-R211 + ND 
  − 0.19 
H193-Nδ1 E171-R211 + ND 
  − 0.27 
H140-Nδ1 E171-K221 + ND 
  − 0.39 
H193-Nδ1 E171-K221 + ND 
  − 0.27 
H140-Nδ1 D174-R205 + 0.02 
  − 0.65 
H193-Nδ1 D174-R205 + 0.03 
  − 0.59 
H140-Nδ1 D174-R208 + −0.03 
  − 0.16 
H193-Nδ1 D174-R208 + −0.02 
  − 0.15 
H140-Nδ1 D174-R211 + ND 
  − −0.31 
H193-Nδ1 D174-R211 + ND 
  − −0.36 
H140-Nδ1 E225-K221 + −0.01 
  − 0.13 
H193-Nδ1 E225-K221 + 0.01 
  − 0.04 
H140-Nδ1 E225-R226 + 0.01 
  − −0.58 
H193-Nδ1 E225-R226 + 0.03 
  − −0.47 

PCC calculated for the distance between ZN13 and either H140-Nδ1 or H193-Nδ1 and the distance of the indicated salt bridge during Hv1F MD simulations with (c5: +) and without (c0: −) harmonic constraints (5) applied to ZN13-H140-Nδ1 and ZN13-H193-Nδ1 bonds. ND, not determined due to absence of salt bridge in one of the MD trajectories.

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