Binding information for 4nwd_ligand_3_6.mol2(FDBF00061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nwd_ligand_3_6.mol2 | 4nwd | 1 | -6.39 | C([C@@H](C(=O)O)C)C | 7 |
Structure and binding mode of 4nwd_ligand_3_6.mol2(FDBF00061)
Important binding residues for 4nwd_ligand_3_6.mol2(FDBF00061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nwd | TYR63 | -1.08 | -1.22 | -2.3 | 1.85 | -0.45 |
| 4nwd | VAL139 | -1.11 | 0.55 | -0.56 | -0.79 | -1.36 |
| 4nwd | GLY142 | -0.53 | -5.54 | -6.07 | 3.92 | -2.15 |
| 4nwd | ALA143 | -0.70 | -4.58 | -5.28 | 3.80 | -1.47 |
| 4nwd | THR144 | -0.63 | -13.73 | -14.36 | 11.59 | -2.77 |
| 4nwd | MET190 | -0.29 | -3.39 | -3.68 | 2.71 | -0.97 |
| 4nwd | LYS215 | -0.04 | -36.57 | -36.61 | 36.25 | -0.36 |
| 4nwd | TYR217 | -0.19 | -1.99 | -2.18 | 1.78 | -0.40 |
