Binding information for 3g35_ligand_1_2.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g35_ligand_1_2.mol2 | 3g35 | 1 | -6.74 | c1cccc(c1)c1[nH]nnn1 | 11 |
Structure and binding mode of 3g35_ligand_1_2.mol2(FDBF00180)
Important binding residues for 3g35_ligand_1_2.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g35 | CYS69 | -0.15 | -2.64 | -2.79 | 2.41 | -0.39 |
| 3g35 | SER70 | -1.07 | -2.27 | -3.34 | 2.86 | -0.48 |
| 3g35 | LYS73 | -0.43 | -13.07 | -13.5 | 11.95 | -1.56 |
| 3g35 | TYR105 | -1.00 | 1.20 | 0.2 | -0.78 | -0.58 |
| 3g35 | THR216 | -0.27 | -20.49 | -20.76 | 20.31 | -0.46 |
| 3g35 | LYS234 | -0.34 | -33.05 | -33.39 | 31.19 | -2.20 |
| 3g35 | GLY236 | -1.06 | -2.82 | -3.88 | 1.95 | -1.94 |
