Binding information for 3iiw_ligand_3_781.mol2(FDBF02279)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iiw_ligand_3_781.mol2 | 3iiw | 1 | -5.94 | C([N+](C)(C)C)CC | 7 |
Structure and binding mode of 3iiw_ligand_3_781.mol2(FDBF02279)
Important binding residues for 3iiw_ligand_3_781.mol2(FDBF02279)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iiw | PHE97 | -1.51 | -20.56 | -22.07 | 21.03 | -1.03 |
| 3iiw | TYR148 | -1.82 | -1.79 | -3.61 | 2.45 | -1.17 |
| 3iiw | TRP364 | -1.94 | -3.21 | -5.15 | 4.17 | -0.99 |
| 3iiw | TYR365 | -2.14 | -3.64 | -5.78 | 3.82 | -1.96 |
| 3iiw | ARG414 | -0.55 | 7.59 | 7.04 | -7.54 | -0.50 |
