Binding information for 3gcs_ligand_1_4.mol2(FDBF00870)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand_1_4.mol2 | 3gcs | 1 | -6.46 | c1cnc(cc1)C(=O)NC | 10 |
Structure and binding mode of 3gcs_ligand_1_4.mol2(FDBF00870)
Important binding residues for 3gcs_ligand_1_4.mol2(FDBF00870)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | VAL30 | -0.81 | -0.03 | -0.84 | 0.06 | -0.78 |
| 3gcs | VAL38 | -0.95 | -0.11 | -1.06 | -0.05 | -1.12 |
| 3gcs | ALA51 | -0.61 | -0.23 | -0.84 | 0.24 | -0.60 |
| 3gcs | LEU108 | -0.46 | -2.00 | -2.46 | 0.64 | -1.82 |
| 3gcs | MET109 | -0.93 | -3.02 | -3.95 | 1.68 | -2.26 |
| 3gcs | PHE169 | -0.64 | -0.22 | -0.86 | 0.40 | -0.46 |
