Binding information for 3gcs_ligand.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand.mol2 | 3gcs | 0.7 | -10.43 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
Structure and binding mode of 3gcs_ligand.mol2(FDBF00874)
Important binding residues for 3gcs_ligand.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | VAL30 | -0.82 | -0.01 | -0.83 | 0.06 | -0.78 |
| 3gcs | VAL38 | -1.06 | -0.12 | -1.18 | -0.02 | -1.20 |
| 3gcs | ALA51 | -0.75 | -0.18 | -0.93 | 0.23 | -0.70 |
| 3gcs | LEU74 | -1.91 | 2.38 | 0.47 | -2.11 | -1.64 |
| 3gcs | LEU75 | -1.49 | -0.28 | -1.77 | 0.70 | -1.08 |
| 3gcs | VAL83 | -0.49 | -0.46 | -0.95 | 0.33 | -0.62 |
| 3gcs | ILE84 | -1.85 | -0.50 | -2.35 | 0.25 | -2.10 |
| 3gcs | THR106 | -1.02 | -0.03 | -1.05 | 0.73 | -0.32 |
| 3gcs | LEU108 | -0.47 | -1.88 | -2.35 | 0.61 | -1.75 |
| 3gcs | MET109 | -1.22 | -3.12 | -4.34 | 1.90 | -2.43 |
| 3gcs | ILE141 | -0.84 | -0.25 | -1.09 | 0.17 | -0.92 |
| 3gcs | ILE166 | -0.60 | 0.20 | -0.4 | -0.20 | -0.60 |
| 3gcs | LEU167 | -2.30 | -1.01 | -3.31 | 0.13 | -3.18 |
| 3gcs | ASP168 | -2.51 | -3.65 | -6.16 | 3.96 | -2.21 |
| 3gcs | PHE169 | -1.82 | -0.31 | -2.13 | 0.78 | -1.35 |
