Binding information for 4w7p_ligand_1_0.mol2(FDBF00241)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w7p_ligand_1_0.mol2 | 4w7p | 1 | -6.13 | CC(C)(C)[NH3+] | 5 |
Structure and binding mode of 4w7p_ligand_1_0.mol2(FDBF00241)
Important binding residues for 4w7p_ligand_1_0.mol2(FDBF00241)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w7p | ILE82 | -1.22 | -2.19 | -3.41 | 2.96 | -0.46 |
| 4w7p | GLY83 | -0.36 | 0.89 | 0.53 | -0.86 | -0.34 |
| 4w7p | ASP160 | -0.41 | -40.74 | -41.15 | 39.27 | -1.88 |
| 4w7p | ASP198 | -0.01 | -31.12 | -31.13 | 30.78 | -0.35 |
| 4w7p | ASP202 | -0.69 | -35.71 | -36.4 | 34.05 | -2.36 |
| 4w7p | ASN203 | -0.22 | -3.47 | -3.69 | 3.19 | -0.51 |
| 4w7p | LEU205 | -0.58 | 0.69 | 0.11 | -0.68 | -0.58 |
| 4w7p | PHE368 | -0.56 | 1.83 | 1.27 | -1.67 | -0.41 |
