Binding information for 3gcs_ligand_2_4.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand_2_4.mol2 | 3gcs | 1 | -7.58 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)N | 15 |
Structure and binding mode of 3gcs_ligand_2_4.mol2(FDBF00872)
Important binding residues for 3gcs_ligand_2_4.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | LEU74 | -1.88 | 1.62 | -0.26 | -1.41 | -1.68 |
| 3gcs | LEU75 | -1.16 | -0.09 | -1.25 | 0.37 | -0.88 |
| 3gcs | VAL83 | -0.48 | -0.54 | -1.02 | 0.43 | -0.58 |
| 3gcs | ILE84 | -0.87 | -0.32 | -1.19 | 0.14 | -1.05 |
| 3gcs | ILE141 | -0.84 | -0.25 | -1.09 | 0.17 | -0.92 |
| 3gcs | ILE146 | -0.46 | -0.97 | -1.43 | 1.11 | -0.32 |
| 3gcs | ILE166 | -0.57 | 0.09 | -0.48 | -0.09 | -0.57 |
| 3gcs | LEU167 | -1.52 | -1.30 | -2.82 | 0.34 | -2.49 |
| 3gcs | ASP168 | -2.04 | -2.35 | -4.39 | 2.18 | -2.21 |
