Binding information for 4q4i_ligand_1_0.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q4i_ligand_1_0.mol2 | 4q4i | 1 | -5.83 | [NH3+]CC | 3 |
Structure and binding mode of 4q4i_ligand_1_0.mol2(FDBF00040)
Important binding residues for 4q4i_ligand_1_0.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q4i | GLU121 | 1.39 | -54.78 | -53.39 | 43.79 | -9.59 |
| 4q4i | GLU123 | -0.00 | -25.41 | -25.41 | 25.11 | -0.31 |
| 4q4i | MET263 | -0.70 | 0.03 | -0.67 | -0.28 | -0.95 |
| 4q4i | GLU264 | 2.50 | -57.39 | -54.89 | 44.44 | -10.45 |
| 4q4i | GLU298 | -0.30 | -33.60 | -33.9 | 32.26 | -1.63 |
| 4q4i | HIS301 | -0.26 | -18.10 | -18.36 | 17.48 | -0.88 |
| 4q4i | LEU316 | -0.06 | -18.03 | -18.09 | 17.73 | -0.37 |
| 4q4i | GLU320 | 0.22 | -65.95 | -65.73 | 52.41 | -13.31 |
| 4q4i | TYR376 | -0.36 | -0.27 | -0.63 | 0.29 | -0.34 |
| 4q4i | TYR381 | -0.30 | 14.39 | 14.09 | -14.57 | -0.48 |
