Binding information for 3gcs_ligand_2_0.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand_2_0.mol2 | 3gcs | 1 | -8.68 | c1c(ccc(c1)Cl)NC(=O)Nc1ccccc1 | 17 |
Structure and binding mode of 3gcs_ligand_2_0.mol2(FDBF00873)
Important binding residues for 3gcs_ligand_2_0.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | LEU74 | -1.66 | 1.14 | -0.52 | -1.05 | -1.57 |
| 3gcs | LEU75 | -1.41 | 0.03 | -1.38 | 0.34 | -1.04 |
| 3gcs | ILE84 | -1.72 | -0.50 | -2.22 | 0.27 | -1.96 |
| 3gcs | THR106 | -0.56 | -0.34 | -0.9 | 0.53 | -0.36 |
| 3gcs | ILE141 | -0.38 | -0.09 | -0.47 | 0.02 | -0.45 |
| 3gcs | ILE146 | -0.39 | -0.80 | -1.19 | 0.87 | -0.32 |
| 3gcs | HIS148 | -1.00 | 0.03 | -0.97 | 0.45 | -0.52 |
| 3gcs | ILE166 | -0.25 | -0.00 | -0.25 | -0.11 | -0.36 |
| 3gcs | LEU167 | -1.76 | -1.82 | -3.58 | 0.42 | -3.16 |
| 3gcs | ASP168 | -2.27 | -1.10 | -3.37 | 1.29 | -2.07 |
| 3gcs | PHE169 | -1.14 | -0.01 | -1.15 | 0.32 | -0.83 |
