Table 5. Results of incorporating small molecules in Rosetta v3.2.
without ligand | with ligand | ||||||||
PDB | ligand | N5 | µ (N5) [σ(N5)] | Psuccess | Irmsd (Å) | N5 | µ (N5) [σ(N5)] | Psuccess | Irmsd (Å) |
1EWY | FAD | 1 | 1.0 [1.1] | 0.02 | 3.01 | 3 | 2.6 [1.2] | 0.22 | 1.07 |
1GRN | GDP, Mg | 1 | 1.1 [1.0] | 0.02 | 1.24 | 2 | 2.3 [1.2] | 0.18 | 1.02 |
1WQ1 | GDP, Mg | 3 | 2.8 [1.3] | 0.30 | 1.48 | 2 | 1.9 [1.2] | 0.12 | 2.90 |
1RLB | Retinoic acid | 1 | 0.8 [0.9] | 0.01 | 3.88 | 2 | 2.1 [1.3] | 0.16 | 1.99 |
1R8S | GDP | 0 | 0.0 [0.0] | 0.00 | 5.21 | 0 | 0.0 [0.0] | 0.0 | 4.19 |