Binding information for 5ci7_ligand_1_2.mol2(FDBF02500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ci7_ligand_1_2.mol2 | 5ci7 | 0.592593 | -6.46 | c1cccc(c1)NC(=O)N1CCCC1 | 14 |
Structure and binding mode of 5ci7_ligand_1_2.mol2(FDBF02500)
Important binding residues for 5ci7_ligand_1_2.mol2(FDBF02500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ci7 | LEU21 | -0.67 | 0.51 | -0.16 | -0.26 | -0.42 |
| 5ci7 | ILE22 | -2.93 | -1.75 | -4.68 | 2.88 | -1.80 |
| 5ci7 | GLY23 | -0.63 | 0.50 | -0.13 | -0.29 | -0.42 |
| 5ci7 | TYR94 | -1.04 | -1.13 | -2.17 | 1.80 | -0.37 |
| 5ci7 | GLY97 | -0.26 | -0.13 | -0.39 | 0.07 | -0.32 |
| 5ci7 | GLY98 | -0.96 | -0.43 | -1.39 | 0.22 | -1.17 |
