Binding information for 3ik3_ligand_1_6.mol2(FDBF01420)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ik3_ligand_1_6.mol2 | 3ik3 | 1 | -7.53 | C(=O)(N)c1ccc(cc1)C | 10 |
Structure and binding mode of 3ik3_ligand_1_6.mol2(FDBF01420)
Important binding residues for 3ik3_ligand_1_6.mol2(FDBF01420)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ik3 | VAL256 | -0.47 | 0.16 | -0.31 | -0.08 | -0.39 |
| 3ik3 | ALA269 | -0.65 | 0.03 | -0.62 | 0.24 | -0.38 |
| 3ik3 | VAL270 | -0.57 | 0.20 | -0.37 | -0.04 | -0.42 |
| 3ik3 | LYS271 | -0.93 | 2.25 | 1.32 | -2.32 | -1.00 |
| 3ik3 | MET290 | -1.12 | -0.74 | -1.86 | 0.65 | -1.20 |
| 3ik3 | VAL299 | -0.72 | -0.39 | -1.11 | 0.17 | -0.94 |
| 3ik3 | ILE313 | -0.99 | -0.36 | -1.35 | 0.25 | -1.10 |
| 3ik3 | ILE315 | -1.76 | -0.22 | -1.98 | 0.15 | -1.82 |
| 3ik3 | ALA380 | -0.43 | -2.27 | -2.7 | 0.85 | -1.85 |
| 3ik3 | ASP381 | -0.50 | -2.54 | -3.04 | 1.47 | -1.57 |
| 3ik3 | PHE382 | -0.98 | 0.22 | -0.76 | 0.24 | -0.51 |
