Binding information for 4j7i_ligand_2_121.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j7i_ligand_2_121.mol2 | 4j7i | 1 | -5.92 | CCC[NH3+] | 4 |
Structure and binding mode of 4j7i_ligand_2_121.mol2(FDBF00025)
Important binding residues for 4j7i_ligand_2_121.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j7i | TYR245 | -0.60 | -20.58 | -21.18 | 17.85 | -3.32 |
| 4j7i | GLY264 | -0.40 | -5.62 | -6.02 | 5.43 | -0.60 |
| 4j7i | LEU267 | -0.67 | 0.63 | -0.04 | -0.58 | -0.62 |
| 4j7i | TYR305 | -0.50 | 0.23 | -0.27 | -0.27 | -0.54 |
| 4j7i | PHE335 | -1.76 | -2.15 | -3.91 | 1.53 | -2.38 |
| 4j7i | TYR337 | -0.77 | -0.11 | -0.88 | 0.55 | -0.33 |
