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Figure 6
(a) Screenshot showing a search for PDB entry 5mhp on the LAHMA website, where a poor Ramachandran plot score on Phe275 can be seen (highlighted in blue). (b) The distribution of χ1 and χ2 side-chain torsion angles of 43 homologous structures, where four clusters can be seen. However, because 180° rotations around χ2 are chemically equivalent, just two real clusters varying in χ1 only are distinguished. (c) Crystal structures showing that rotamer 1 (χ1 ≃ 180°) occurs when both the tunnel (left) and the pocket (bottom) bind ligands (PDB entries 5mhp and 3nko), whereas rotamer 2 (χ1 ≃ −60°) mainly appears when only one site is occupied (PDB entries 5dlt and 4zg9).

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 77| Part 1| January 2021| Pages 28-40
https://doi.org/10.1107/S2059798320014473
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