Binding information for 3gi6_ligand_4_703.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi6_ligand_4_703.mol2 | 3gi6 | 0.79798 | -6.40 | CCNC(=O)[C@H]1OC(=O)N(c2ccccc2)C1 | 17 |
Structure and binding mode of 3gi6_ligand_4_703.mol2(FDBF01343)
Important binding residues for 3gi6_ligand_4_703.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi6 | GLY27 | -1.24 | -0.69 | -1.93 | 1.22 | -0.71 |
| 3gi6 | ALA28 | -0.31 | -1.34 | -1.65 | 0.60 | -1.04 |
| 3gi6 | GLY49 | -0.96 | -0.67 | -1.63 | 1.02 | -0.60 |
| 3gi6 | ILE50 | -0.43 | -0.54 | -0.97 | 0.46 | -0.51 |
| 3gi6 | ARG8 | -0.73 | -1.91 | -2.64 | 1.85 | -0.79 |
| 3gi6 | ILE50 | -0.95 | -0.40 | -1.35 | 0.21 | -1.14 |
| 3gi6 | ILE84 | -0.51 | 0.07 | -0.44 | -0.16 | -0.60 |
