Binding information for 4jv6_ligand.mol2(FDBF02187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jv6_ligand.mol2 | 4jv6 | 0.757895 | -9.71 | c1ccccc1Cn1c2ccccc2nc1c1ccccc1 | 23 |
Structure and binding mode of 4jv6_ligand.mol2(FDBF02187)
Important binding residues for 4jv6_ligand.mol2(FDBF02187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jv6 | LEU17 | -0.52 | 0.28 | -0.24 | -0.17 | -0.40 |
| 4jv6 | MET20 | -1.92 | 0.35 | -1.57 | 0.00 | -1.56 |
| 4jv6 | LEU22 | -1.33 | 0.37 | -0.96 | -0.18 | -1.13 |
| 4jv6 | TRP32 | -1.23 | -0.00 | -1.23 | 0.66 | -0.57 |
| 4jv6 | LEU38 | -1.73 | -0.09 | -1.82 | 0.31 | -1.52 |
| 4jv6 | SER39 | -0.39 | 0.00 | -0.39 | 0.04 | -0.34 |
| 4jv6 | ARG61 | -1.23 | -10.41 | -11.64 | 8.38 | -3.26 |
| 4jv6 | GLN78 | 0.03 | -4.79 | -4.76 | 2.89 | -1.86 |
| 4jv6 | TRP90 | -0.82 | 0.23 | -0.59 | 0.14 | -0.46 |
| 4jv6 | ILE109 | -1.04 | -1.07 | -2.11 | 1.08 | -1.03 |
| 4jv6 | ILE129 | -2.35 | -0.10 | -2.45 | -0.03 | -2.47 |
| 4jv6 | THR131 | -1.15 | 0.64 | -0.51 | -0.01 | -0.52 |
| 4jv6 | VAL145 | -1.47 | -0.13 | -1.6 | 0.02 | -1.57 |
| 4jv6 | LEU147 | -0.79 | 0.15 | -0.64 | -0.11 | -0.74 |
