Binding information for 4cig_ligand_3_43.mol2(FDBF00946)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cig_ligand_3_43.mol2 | 4cig | 0.860465 | -6.10 | C(NC=O)c1ccc(cc1)OC | 12 |
Structure and binding mode of 4cig_ligand_3_43.mol2(FDBF00946)
Important binding residues for 4cig_ligand_3_43.mol2(FDBF00946)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cig | ALA169 | -0.60 | -0.07 | -0.67 | 0.20 | -0.47 |
| 4cig | THR174 | -0.58 | 0.21 | -0.37 | 0.01 | -0.35 |
| 4cig | MET178 | -0.59 | -0.97 | -1.56 | 1.07 | -0.49 |
| 4cig | ALA98 | -0.54 | -0.67 | -1.21 | 0.56 | -0.65 |
| 4cig | TYR99 | -0.58 | 0.09 | -0.49 | 0.08 | -0.42 |
| 4cig | LEU102 | -0.65 | 0.23 | -0.42 | -0.15 | -0.57 |
| 4cig | THR125 | -0.84 | -0.52 | -1.36 | 0.70 | -0.65 |
| 4cig | ALA128 | -0.68 | -0.21 | -0.89 | 0.06 | -0.84 |
| 4cig | ALA129 | -0.88 | -0.31 | -1.19 | 0.19 | -1.00 |
