Binding information for 3gvu_ligand_4_30.mol2(FDBF01424)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gvu_ligand_4_30.mol2 | 3gvu | 1 | -9.04 | c1(c(ccc(c1)NC(=O)c1ccc(cc1)C)C)N | 18 |
Structure and binding mode of 3gvu_ligand_4_30.mol2(FDBF01424)
Important binding residues for 3gvu_ligand_4_30.mol2(FDBF01424)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gvu | VAL302 | -0.50 | 0.08 | -0.42 | -0.08 | -0.51 |
| 3gvu | ALA315 | -0.79 | 0.33 | -0.46 | -0.07 | -0.52 |
| 3gvu | VAL316 | -0.59 | 0.04 | -0.55 | 0.02 | -0.53 |
| 3gvu | LYS317 | -1.25 | 0.11 | -1.14 | -0.31 | -1.46 |
| 3gvu | MET336 | -2.19 | -1.10 | -3.29 | 0.89 | -2.39 |
| 3gvu | ILE339 | -0.49 | 0.15 | -0.34 | -0.00 | -0.34 |
| 3gvu | VAL345 | -1.19 | -0.23 | -1.42 | 0.08 | -1.35 |
| 3gvu | ILE359 | -1.25 | -0.27 | -1.52 | 0.06 | -1.46 |
| 3gvu | VAL360 | -0.32 | 0.02 | -0.3 | -0.22 | -0.53 |
| 3gvu | THR361 | -1.46 | -3.09 | -4.55 | 3.60 | -0.95 |
| 3gvu | VAL425 | -0.29 | 0.08 | -0.21 | -0.15 | -0.36 |
| 3gvu | ALA426 | -1.06 | -1.94 | -3 | 0.87 | -2.13 |
| 3gvu | ASP427 | -2.02 | -0.80 | -2.82 | 0.77 | -2.05 |
| 3gvu | PHE428 | -0.83 | 0.17 | -0.66 | 0.26 | -0.41 |
