Table 3. Number of docked structures remaining after filtering based on 10-Å Cα—Cα distance.
Fragment | 10-Å Cα—Cα filter* | 10-Å Cα—Cα filter (no. of amides protected)† | 7-Å heavy atom filter (no. of amides protected)‡ |
---|---|---|---|
212—221 (C) | 17,466 | 9,075 (3) | 11,026 (3) |
247—261 (C) | 6,015 | 1,609 (3) | 1,981 (3) |
278—289 (C) | 2,856 | 1,087 (1) | 1,414 (1) |
136—148 (R) | 615 | 158 (2) | 356 (2) |
222—229 (R) | 103 | 23 (1) | 61 (1) |
230—238 (R) | 96 | 23 (1) | 60 (1) |
The filter required that at least one Cα from the fragment be within 10 Å of any Cα in the binding partner
The filter required that at least the number of Cα in parentheses from the fragment be within 10 Å of any Cα in the binding partner
The filter required that at least the number of heavy atoms in parentheses from different residues in the fragment be within 7 Å of any heavy atom in the binding partner