Table 2. N1-PVR Intermolecular Hydrogen Bonds from 20 ns of Molecular Dynamics Simulationa.
| donor | acceptor | occurrence (%) |
|---|---|---|
| PVR (NR3−HR3) | E277 (OE1) | 69 |
| PVR (NR3−HR3) | E277 (OE2) | 69 |
| PVR (NR1−HR1) | E277 (OE1) | 50 |
| PVR (NR1HR1) | E277 (OE2) | 57 |
| PVR (NP−HP) | E277 (OE2) | 57 |
| Y406 (O−H) | PVR (OD1) | 54 |
| R152 (NH2−H22)b | PVR (O5) | 44 |
a
PVR atom nomenclature as in Scheme 1. OE refers to glutamate carboxyl, O−H to tyrosine hydroxyl, and NH2−H22 to arginine guanidinium. All N1-PVR intermolecular hydrogen bonds occurring >5% are shown.
b
Using extended hydrogen-bonding criterion. See also .