Binding information for 2vvt_ligand_2_23.mol2(FDBF00268)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vvt_ligand_2_23.mol2 | 2vvt | 0.471698 | -6.86 | c1(c(cccc1F)F)C[n+]1c2ncncc2[nH]c1 | 18 |
Structure and binding mode of 2vvt_ligand_2_23.mol2(FDBF00268)
Important binding residues for 2vvt_ligand_2_23.mol2(FDBF00268)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vvt | VAL14 | -0.73 | -0.28 | -1.01 | 0.34 | -0.67 |
| 2vvt | VAL152 | -1.46 | -1.22 | -2.68 | 1.21 | -1.47 |
| 2vvt | GLU153 | -2.42 | 2.99 | 0.57 | -1.22 | -0.65 |
| 2vvt | TYR157 | -1.18 | 0.36 | -0.82 | 0.31 | -0.51 |
| 2vvt | LEU190 | -0.66 | -0.11 | -0.77 | 0.06 | -0.70 |
| 2vvt | ILE250 | -2.48 | -0.84 | -3.32 | 0.64 | -2.68 |
| 2vvt | TRP254 | -0.85 | -0.08 | -0.93 | 0.18 | -0.74 |
