Binding information for 2gvj_ligand_2_18.mol2(FDBF05640)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gvj_ligand_2_18.mol2 | 2gvj | 0.64 | -6.36 | C(C)NC(=O)C=C | 7 |
Structure and binding mode of 2gvj_ligand_2_18.mol2(FDBF05640)
Important binding residues for 2gvj_ligand_2_18.mol2(FDBF05640)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gvj | TYR18 | -0.84 | -0.16 | -1 | 0.21 | -0.78 |
| 2gvj | HIS191 | -0.83 | 0.58 | -0.25 | -0.36 | -0.61 |
| 2gvj | PHE193 | -1.10 | -0.43 | -1.53 | 0.66 | -0.86 |
| 2gvj | VAL242 | -0.56 | -0.34 | -0.9 | 0.55 | -0.35 |
| 2gvj | ALA244 | -0.84 | -0.56 | -1.4 | 0.47 | -0.94 |
| 2gvj | ARG311 | -0.99 | -3.47 | -4.46 | 3.19 | -1.26 |
| 2gvj | ILE351 | -0.89 | 0.07 | -0.82 | -0.13 | -0.95 |
