Table 4. Statistics of the conformations (torsion angles 1, 2 and 3) of the ANS molecules at different Hyp-1 binding sites compared with the CSD structure ANAPHS (Cody Hazel, 1977 ▶).
For each angle at the designated sites, the mean value and its standard deviation are given. Sites 4, 5 and 6 are treated jointly as they correspond to essentially the same position of the ligand at which it glues together three neighbouring Hyp-1 chains. Likewise, sites 7 and 8 are found between two Hyp-1 chains. The statistical analysis takes into account the discontinuity (+180/180) in torsion-angle definition. The atom numbering of the ANS molecule (Fig. 4 ▶ c) follows the recommendation of IUPAC, as explained by Jaskolski (2013 ▶), regardless of the system adopted by the PDB.
| Torsion angle () | ||||||
|---|---|---|---|---|---|---|
| Site | 1 | 2 | 3 | 4/5/6 | 7/8 | ANAPHS |
| C2C1SO† (1) | 3 (2) | 1 (2) | 2 (2) | 5 (2) | 1 (2) | 1 |
| C7C8NC11 (2) | 38 (2) | 12 (1) | 2 (6) | 21 (5) | 11 (6) | 54 |
| C8NC11C‡ (3) | 11 (3) | 24 (5) | 3 (11) | 31 (4) | 1 (12) | 7 |
†
The sulfonyl O atom was selected to minimize |1|.
‡
The aniline C12 atom was selected to minimize |3|.