Binding information for 3gvu_ligand_2_6.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gvu_ligand_2_6.mol2 | 3gvu | 1 | -7.99 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
Structure and binding mode of 3gvu_ligand_2_6.mol2(FDBF01419)
Important binding residues for 3gvu_ligand_2_6.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gvu | TYR299 | -1.00 | -0.24 | -1.24 | 0.33 | -0.91 |
| 3gvu | VAL302 | -1.08 | -0.04 | -1.12 | 0.06 | -1.06 |
| 3gvu | ALA315 | -1.33 | -0.09 | -1.42 | 0.22 | -1.20 |
| 3gvu | VAL316 | -0.66 | 0.08 | -0.58 | -0.00 | -0.58 |
| 3gvu | LYS317 | -1.32 | -1.28 | -2.6 | 1.30 | -1.29 |
| 3gvu | MET336 | -0.78 | -0.28 | -1.06 | 0.39 | -0.67 |
| 3gvu | VAL345 | -0.79 | -0.11 | -0.9 | -0.05 | -0.95 |
| 3gvu | ILE359 | -1.18 | -0.23 | -1.41 | 0.00 | -1.41 |
| 3gvu | VAL360 | -0.33 | 0.07 | -0.26 | -0.25 | -0.51 |
| 3gvu | THR361 | -1.68 | -2.17 | -3.85 | 0.56 | -3.29 |
| 3gvu | LEU416 | -0.90 | -0.02 | -0.92 | -0.06 | -0.98 |
| 3gvu | ALA426 | -0.30 | -0.08 | -0.38 | 0.07 | -0.31 |
| 3gvu | PHE428 | -1.68 | -0.73 | -2.41 | 0.68 | -1.73 |
