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Figure 3
Distribution of parameters d, αBD, Φattack, αFL and αLW for the more (Thr12, green) and less (Thr89, red) likely nucleophile in class 1 L-asparaginases, including types I and II. Residue numbering of the reference protein EcAII is used. The vertical black lines mark the expected values of αBD, αFL, αLW and Φattack. The figure shows that the αFL parameter is of little use, as it is widely scattered owing to its poor definition (perpendicular orientation of the Onuc⋯Cel vector relative to the electrophile plane). The αLW angle is correlated with αBD, and will not be used in further analyses. The last panel shows a 3D correlation scatterplot of αBD, αFL and Φattack. In addition to well defined clusters for Thr12 (green) and Thr89 (red), there are a few green outliers (lower right corner) corresponding to the wrong D-Asn substrate.

IUCrJ
Volume 13| Part 2| March 2026| Pages 132-145
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525010826