Binding information for 4cig_ligand_2_12.mol2(FDBF00182)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cig_ligand_2_12.mol2 | 4cig | 1 | -6.08 | C(NC=O)c1ccccc1 | 10 |
Structure and binding mode of 4cig_ligand_2_12.mol2(FDBF00182)
Important binding residues for 4cig_ligand_2_12.mol2(FDBF00182)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cig | ALA169 | -0.58 | -0.08 | -0.66 | 0.20 | -0.45 |
| 4cig | MET178 | -0.51 | -0.58 | -1.09 | 0.64 | -0.45 |
| 4cig | THR125 | -0.70 | -0.77 | -1.47 | 0.84 | -0.62 |
| 4cig | ALA128 | -0.63 | 0.00 | -0.63 | -0.09 | -0.72 |
| 4cig | ALA129 | -0.70 | 0.11 | -0.59 | -0.11 | -0.70 |
