Binding information for 3k3g_ligand_frag_0.mol2(FDBF01130)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k3g_ligand_frag_0.mol2 | 3k3g | 1 | -5.92 | N(C(=O)NC)C | 6 |
Structure and binding mode of 3k3g_ligand_frag_0.mol2(FDBF01130)
Important binding residues for 3k3g_ligand_frag_0.mol2(FDBF01130)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k3g | MET189 | -0.22 | 0.32 | 0.1 | -0.42 | -0.32 |
| 3k3g | PHE190 | -1.61 | 0.38 | -1.23 | -0.08 | -1.31 |
| 3k3g | PHE243 | -1.86 | 0.67 | -1.19 | 0.08 | -1.11 |
| 3k3g | LEU293 | -1.00 | -0.94 | -1.94 | 0.32 | -1.62 |
