Binding information for 3cib_ligand_2_16.mol2(FDBF05740)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cib_ligand_2_16.mol2 | 3cib | 1 | -6.44 | c1ccc(cc1C)C(=O)NC | 11 |
Structure and binding mode of 3cib_ligand_2_16.mol2(FDBF05740)
Important binding residues for 3cib_ligand_2_16.mol2(FDBF05740)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cib | TYR132 | -0.90 | -1.72 | -2.62 | 1.39 | -1.23 |
| 3cib | THR133 | -0.10 | -3.99 | -4.09 | 3.39 | -0.69 |
| 3cib | GLN134 | -2.05 | -2.62 | -4.67 | 2.24 | -2.43 |
| 3cib | GLY291 | -0.61 | -2.53 | -3.14 | 2.27 | -0.87 |
| 3cib | THR292 | -1.83 | -0.05 | -1.88 | 0.73 | -1.16 |
| 3cib | ARG296 | -0.80 | -0.04 | -0.84 | 0.42 | -0.43 |
