Binding information for 3gvu_ligand_3_25.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gvu_ligand_3_25.mol2 | 3gvu | 0.645161 | -8.76 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
Structure and binding mode of 3gvu_ligand_3_25.mol2(FDBF03278)
Important binding residues for 3gvu_ligand_3_25.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gvu | VAL302 | -0.50 | 0.07 | -0.43 | -0.08 | -0.51 |
| 3gvu | ALA315 | -0.78 | 0.33 | -0.45 | -0.07 | -0.52 |
| 3gvu | VAL316 | -0.59 | 0.04 | -0.55 | 0.02 | -0.53 |
| 3gvu | LYS317 | -1.25 | 0.13 | -1.12 | -0.33 | -1.46 |
| 3gvu | MET336 | -2.13 | -1.09 | -3.22 | 0.87 | -2.35 |
| 3gvu | ILE339 | -0.42 | 0.18 | -0.24 | -0.06 | -0.31 |
| 3gvu | VAL345 | -1.18 | -0.23 | -1.41 | 0.07 | -1.34 |
| 3gvu | ILE359 | -1.25 | -0.26 | -1.51 | 0.06 | -1.45 |
| 3gvu | VAL360 | -0.32 | 0.01 | -0.31 | -0.22 | -0.53 |
| 3gvu | THR361 | -1.45 | -3.08 | -4.53 | 3.59 | -0.94 |
| 3gvu | VAL425 | -0.28 | 0.07 | -0.21 | -0.14 | -0.34 |
| 3gvu | ALA426 | -1.05 | -1.91 | -2.96 | 0.87 | -2.09 |
| 3gvu | ASP427 | -1.95 | -0.85 | -2.8 | 0.71 | -2.09 |
| 3gvu | PHE428 | -0.83 | 0.16 | -0.67 | 0.25 | -0.42 |
