| Zn2+ interaction . | Salt bridge . | Constraint . | PCC . |
|---|---|---|---|
| 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 |
| Zn2+ interaction . | Salt bridge . | Constraint . | PCC . |
|---|---|---|---|
| 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.