Binding information for 3gcs_ligand_3_16.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand_3_16.mol2 | 3gcs | 1 | -7.74 | c1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 17 |
Structure and binding mode of 3gcs_ligand_3_16.mol2(FDBF00874)
Important binding residues for 3gcs_ligand_3_16.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | VAL30 | -0.82 | -0.05 | -0.87 | 0.09 | -0.78 |
| 3gcs | VAL38 | -1.05 | -0.15 | -1.2 | 0.01 | -1.19 |
| 3gcs | ALA51 | -0.75 | -0.16 | -0.91 | 0.21 | -0.70 |
| 3gcs | ILE84 | -1.03 | -0.14 | -1.17 | 0.06 | -1.10 |
| 3gcs | LEU108 | -0.48 | -1.95 | -2.43 | 0.66 | -1.77 |
| 3gcs | MET109 | -1.20 | -3.19 | -4.39 | 1.95 | -2.44 |
| 3gcs | LEU167 | -0.79 | 0.33 | -0.46 | -0.18 | -0.64 |
| 3gcs | PHE169 | -1.52 | -0.36 | -1.88 | 0.63 | -1.26 |
