Binding information for 4o1b_ligand_2_18.mol2(FDBF05640)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o1b_ligand_2_18.mol2 | 4o1b | 0.64 | -6.42 | N(C(=O)C=C)CC | 7 |
Structure and binding mode of 4o1b_ligand_2_18.mol2(FDBF05640)
Important binding residues for 4o1b_ligand_2_18.mol2(FDBF05640)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o1b | PHE193 | -1.28 | -0.32 | -1.6 | 0.59 | -1.01 |
| 4o1b | PRO243 | -0.25 | -0.07 | -0.32 | -0.03 | -0.35 |
| 4o1b | ALA244 | -0.86 | -0.65 | -1.51 | 0.55 | -0.96 |
| 4o1b | ILE309 | -0.31 | 0.24 | -0.07 | -0.24 | -0.32 |
| 4o1b | ARG311 | -0.96 | -3.22 | -4.18 | 2.97 | -1.21 |
| 4o1b | ILE351 | -0.56 | 0.08 | -0.48 | -0.13 | -0.61 |
| 4o1b | TYR18 | -0.92 | -0.20 | -1.12 | 0.26 | -0.86 |
