Binding information for 4j7i_ligand_3_645.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j7i_ligand_3_645.mol2 | 4j7i | 1 | -6.12 | CCCC[NH3+] | 5 |
Structure and binding mode of 4j7i_ligand_3_645.mol2(FDBF00030)
Important binding residues for 4j7i_ligand_3_645.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j7i | TYR245 | -0.64 | -20.58 | -21.22 | 17.88 | -3.34 |
| 4j7i | GLY264 | -0.41 | -5.57 | -5.98 | 5.39 | -0.59 |
| 4j7i | LEU267 | -0.89 | 0.76 | -0.13 | -0.50 | -0.63 |
| 4j7i | TYR305 | -0.71 | 0.27 | -0.44 | -0.24 | -0.68 |
| 4j7i | PHE335 | -2.14 | -2.26 | -4.4 | 2.03 | -2.37 |
| 4j7i | TYR337 | -0.96 | -0.07 | -1.03 | 0.67 | -0.36 |
