Table 1. Generalized order parameter NOE analysis of Trp59 indole reorientation in FKBP12.
Interactions for methyl–HNε1 distances >7 Å were not included. The ratio of volumes between the normalized NOEs for PDB code 2PPN wild-type/G89P was 0.28. Distance, distance between methyl carbon to the indole HNε1 in the PDB code 2PPN wild-type and the G89P variant crystal structures. NOE(exp), normalized experimental volumes for the methyl–indole HNε1 NOESY cross-peaks.
| Residue | Atom | NOE(exp) | Distance2PPN (Å) | NOE (S2) | DistanceG89P (Å) | NOE (S2) |
|---|---|---|---|---|---|---|
| Ile56 | Cδ1 | 0.795 | 4.38 | 0.903 | ||
| Ile76 | Cδ1 | 0.828 | 4.14 | 1.000 | ||
| Val55 | Cγ2 | 0.048 | 6.59 | 0.018 | ||
| Val24 | Cγ2 | 0.460 | 3.89 | 0.661 | ||
| Val101 | Cγ1 | 0.650 | 6.82 | 3.37 | 0.858 | |
| Val24 | Cγ1 | 0.308 | 4.54 | 0.173 | ||
| Val101* | Cγ2 | 1.000 | 4.98 | 0.348 | 3.32 | 1.000 |
| Val63 | Cγ2 | 0.651 | 6.88 | 0.054 | 3.60 | 0.613 |
| Leu97 | Cδ1 | 0.050 | 6.27 | 0.092 |
*This cross-peak also includes the degenerate Val63 Cγ1 which contributes only 4% of the predicted volume.