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Figure 6
Conformational preferences of the Glu53 side chain in LCB2. (a) Crystallography-derived conformations from Fig. 4[link] (red asterisks) and Fig. 5[link] (tm-20°, red circle). Also indicated are canonical rotameric states of the Glu side chain (crosses) and their nomenclature (Lovell et al., 2000BB47). (b) Heat map showing (χ1, χ2) probability density distribution according to the MD simulation of the LCB2 crystal. The trajectory was started from the UC coordinates based on the structure 8c3e (descendent from the AlphaFold3 model). For better visualization, the range of χ1 and χ2 is taken to be [0–360°]. The canonical rotameric states are indicated by crosses, as in panel (a).

IUCrJ
Volume 12| Part 4| July 2025| Pages 488-501
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525005123