Table 1. Rankings of Hot Spots Identified by FTMap and Their Respective Numbers of Probe Clusters.
| secondary sitesa |
||||||
|---|---|---|---|---|---|---|
| PDB entry | structural notes | site Ca | site B | site D | total probe cluster count | distance to CCN (Å)b |
| 2LYO | holo, CCN bound | 1 (34), 6 (4) | 3 (13) | 2 (16) | 67 | 1.1 |
| 2LYM | apo | 1 (22), 3 (13), 6 (6) | 2 (15), 7 (5) | 4 (12) | 73 | 1.4 |
| 1IR8 | Ile58 → Met58 | 1 (33), 7 (2) | 3 (11), 5 (10) | 2 (14) | 67 | 1.6 |
| 1IR9 | Ile98 → Met98 | 1 (25), 6 (6) | 2 (18) | 4 (11) | 60 | 2.5 |
| 1LSY | Asp52 → Ser52 | 1 (34), 6 (5) | 2 (13) | 3 (12) | 64 | 1.3 |
| 1LSZ | Asp52 → Ser52, holo | 1 (32), 8 (3) | 2 (11), 4 (10) | 3 (11), 5 (6) | 73 | 1.2 |
| 1XEI | 17.6% dehydrated | 1 (34) | 4 (11) | 2 (14) | 59 | 1.1 |
| 1XEJ | 16.9% dehydrated | 1 (35), 6 (6) | 4 (10) | 51 | 0.7 | |
| 1XEK | 9.4% dehydrated | 1 (18), 5 (7), 9 (4) | 3 (12) | 41 | 1.3 | |
a
The number shown in parentheses after each ranking number is the total probe cluster count for that particular CS.
b
The distance is that between the center carbons of the CCN molecules from the 2LYO structure and the lowest-energy CCN from mapping results.