Binding information for 3gp0_ligand_2_18.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_2_18.mol2 | 3gp0 | 1 | -7.90 | c1(ncccn1)Nc1c(cccc1)C | 14 |
Structure and binding mode of 3gp0_ligand_2_18.mol2(FDBF01419)
Important binding residues for 3gp0_ligand_2_18.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gp0 | VAL38 | -1.42 | -0.15 | -1.57 | 0.05 | -1.51 |
| 3gp0 | ALA51 | -1.35 | -0.04 | -1.39 | 0.25 | -1.14 |
| 3gp0 | VAL52 | -0.64 | 0.12 | -0.52 | 0.00 | -0.52 |
| 3gp0 | LYS53 | -1.50 | -2.17 | -3.67 | 2.21 | -1.46 |
| 3gp0 | LEU75 | -0.50 | 0.24 | -0.26 | -0.09 | -0.35 |
| 3gp0 | ILE84 | -1.25 | -0.18 | -1.43 | 0.08 | -1.34 |
| 3gp0 | LEU104 | -0.82 | -0.14 | -0.96 | 0.11 | -0.85 |
| 3gp0 | VAL105 | -0.37 | 0.11 | -0.26 | -0.20 | -0.46 |
| 3gp0 | THR106 | -1.67 | -1.65 | -3.32 | 1.66 | -1.66 |
| 3gp0 | LEU167 | -1.43 | -0.08 | -1.51 | 0.01 | -1.51 |
| 3gp0 | PHE169 | -1.02 | -0.21 | -1.23 | 0.27 | -0.97 |
