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. 2012 Aug 4;287(41):34009–34018. doi: 10.1074/jbc.M112.388348

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).