Binding information for 2iok_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iok_ligand.mol2 | 2iok | 0.43617 | -10.70 | c1(ccc(O)cc1)CC[C@@H](C)NC(=O)Cc1c([nH]c2ccccc12)c1ccccc1 | 31 |
Structure and binding mode of 2iok_ligand.mol2(FDBF06777)
Important binding residues for 2iok_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iok | LEU346 | -2.93 | 0.19 | -2.74 | -0.19 | -2.93 |
| 2iok | THR347 | -0.96 | -0.18 | -1.14 | 0.82 | -0.31 |
| 2iok | LEU349 | -1.00 | -0.24 | -1.24 | -0.08 | -1.32 |
| 2iok | ALA350 | -0.89 | 0.08 | -0.81 | -0.14 | -0.94 |
| 2iok | LEU384 | -1.22 | -0.32 | -1.54 | -0.11 | -1.65 |
| 2iok | LEU387 | -1.78 | -0.42 | -2.2 | 0.25 | -1.95 |
| 2iok | MET388 | -0.94 | -1.32 | -2.26 | 0.70 | -1.56 |
| 2iok | LEU391 | -1.10 | -0.06 | -1.16 | -0.06 | -1.22 |
| 2iok | ARG394 | -0.32 | 0.19 | -0.13 | -0.46 | -0.59 |
| 2iok | PHE404 | -1.21 | -0.83 | -2.04 | 0.75 | -1.29 |
| 2iok | MET421 | -1.40 | 0.01 | -1.39 | 0.21 | -1.18 |
| 2iok | ILE424 | -1.91 | 0.04 | -1.87 | -0.09 | -1.95 |
| 2iok | PHE425 | -0.47 | 0.10 | -0.37 | 0.05 | -0.33 |
| 2iok | GLY521 | -1.04 | -0.88 | -1.92 | 0.83 | -1.09 |
| 2iok | LEU525 | -2.37 | -0.31 | -2.68 | 0.10 | -2.58 |
