Binding information for 4jvb_ligand_2_0.mol2(FDBF02187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jvb_ligand_2_0.mol2 | 4jvb | 0.72619 | -8.21 | [n+]1(c2ccccc2[nH]c1)Cc1ccccc1 | 16 |
Structure and binding mode of 4jvb_ligand_2_0.mol2(FDBF02187)
Important binding residues for 4jvb_ligand_2_0.mol2(FDBF02187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jvb | LEU17 | -0.47 | 0.24 | -0.23 | -0.07 | -0.31 |
| 4jvb | MET20 | -1.94 | -0.31 | -2.25 | 0.85 | -1.41 |
| 4jvb | LEU22 | -0.75 | -0.08 | -0.83 | -0.00 | -0.82 |
| 4jvb | TRP32 | -1.15 | -0.33 | -1.48 | 0.73 | -0.76 |
| 4jvb | LEU38 | -1.75 | -0.16 | -1.91 | 0.31 | -1.61 |
| 4jvb | SER39 | -0.46 | 0.02 | -0.44 | 0.05 | -0.40 |
| 4jvb | VAL49 | -0.32 | -0.02 | -0.34 | -0.01 | -0.35 |
| 4jvb | ARG61 | -0.71 | -7.99 | -8.7 | 5.25 | -3.45 |
| 4jvb | GLN78 | -0.66 | -3.57 | -4.23 | 1.75 | -2.48 |
| 4jvb | ILE129 | -1.33 | 0.04 | -1.29 | -0.01 | -1.31 |
| 4jvb | THR131 | -1.16 | 0.60 | -0.56 | 0.13 | -0.43 |
| 4jvb | VAL145 | -1.32 | -0.10 | -1.42 | 0.05 | -1.37 |
| 4jvb | LEU147 | -0.57 | 0.13 | -0.44 | -0.08 | -0.52 |
