TABLE 4.
H-bond geometries near W402 in the ASR crystal structure (PDB ID code 1XIO at 2.00 Å resolution) and the QM/MM geometry
ND, not determined. Seesupplemental S1 for the atomic coordinates of the QM/MM geometries. Distances are in Å, and angles are in degrees.
Donor…acceptor | 1XIO | QM/MM, deprotonated Asp-75 |
---|---|---|
Å | Å | |
W402…Asp-75 | 2.74 | 2.71 |
W402…Tyr-51 | 2.92 | 2.97 |
Trp-76…W402 | 2.94 | 2.84 |
Lys-210…W402 | 3.02 | 3.00 |
Root mean square deviationa | ND | 0.17 |
Angle (NLys-210…OW402…OAsp-75) (degrees) | 83 | 92 |
a Excluding Lys-210 due to obvious displacement of the sidechain carbon atoms from the original crystal structure (Fig. 2c).