Table 2. Shape clustering of the structures from ten optimized ensembles using DAMCLUST .
| Cluster | Number of PDB entries | Total frequency | D max () | Overall occurrence (%)† | Maximum probability of Fc orientation (%)‡ |
|---|---|---|---|---|---|
| IgG1 | |||||
| 1 | 3 | 19 | 191.64.2 | 8.3 | 89 |
| 2 | 4 | 16 | 193.87.1 | 7.0 | 100 |
| 3 | 2 | 8 | 164.42.9 | 3.5 | 100 |
| 4 | 3 | 19 | 181.66.0 | 8.3 | 100 |
| 5 | 3 | 11 | 154.45.3 | 4.8 | 100 |
| 6 | 3 | 10 | 173.73.8 | 4.3 | 80 |
| 7 | 2 | 4 | 165.62.9 | 1.7 | 100 |
| 8 | 10 | 38 | 167.86.3 | 16.5 | 89 |
| 9 | 28 | 82 | 170.99.1 | 35.7 | 78 |
| 10 | 6 | 23 | 148.73.3 | 10.0 | 78 |
| Total | 64 | 230 | |||
| IgG2 | |||||
| 1 | 10 | 72 | 171.97.0 | 26.9 | 43 |
| 2 | 1 | 1 | 155.20.0 | 0.4 | |
| 3 | 9 | 36 | 167.37.3 | 13.4 | 36 |
| 4 | 21 | 143 | 168.66.7 | 53.4 | 74 |
| 5 | 4 | 16 | 172.54.1 | 6.0 | 100 |
| Total | 45 | 268 | |||
| IgG4 | |||||
| 1 | 1 | 1 | 140.00.0 | 0.4 | |
| 2 | 1 | 2 | 181.30.0 | 0.7 | |
| 3 | 1 | 1 | 139.70.0 | 0.4 | |
| 4 | 1 | 2 | 152.50.0 | 0.7 | |
| 5 | 3 | 26 | 175.36.8 | 9.4 | 100 |
| 6 | 25 | 89 | 158.08.3 | 32.2 | 44 |
| 7 | 35 | 146 | 165.08.1 | 52.9 | 47 |
| 8 | 2 | 9 | 162.08.0 | 3.3 | 100 |
| Total | 69 | 276 | |||
†
The overall occurrence is the percentage of the overall frequency of each cluster derived from ten optimized ensembles. The average 2 values of the ten optimized ensembles are 0.9480.02 (IgG1), 1.0250.02 (IgG2) and 0.9840.02 (IgG4), respectively.
‡
This number indicates the fraction of structures in the cluster with the Fc domain in the position depicted downwards. In a fully ambiguous case with no distinction between Fab and Fc, the Fc domain would be found equally in the three domain positions, corresponding to a 33% Fc occupancy.