Binding information for 4nwc_ligand_2_3.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nwc_ligand_2_3.mol2 | 4nwc | 1 | -6.30 | CC(C(=O)O)C | 6 |
Structure and binding mode of 4nwc_ligand_2_3.mol2(FDBF00047)
Important binding residues for 4nwc_ligand_2_3.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nwc | TYR491 | -1.33 | -1.41 | -2.74 | 1.76 | -0.98 |
| 4nwc | VAL687 | -0.96 | 0.68 | -0.28 | -0.90 | -1.18 |
| 4nwc | GLY690 | -0.60 | -5.48 | -6.08 | 3.70 | -2.38 |
| 4nwc | ALA691 | -0.69 | -5.11 | -5.8 | 3.92 | -1.88 |
| 4nwc | THR692 | -0.10 | -16.12 | -16.22 | 11.92 | -4.30 |
| 4nwc | MET738 | -0.38 | -3.73 | -4.11 | 2.84 | -1.27 |
| 4nwc | LYS763 | -0.04 | -37.12 | -37.16 | 36.79 | -0.37 |
| 4nwc | TYR765 | -0.14 | -1.82 | -1.96 | 1.64 | -0.33 |
