Binding information for 2rl5_ligand_1_1.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rl5_ligand_1_1.mol2 | 2rl5 | 0.840909 | -7.15 | c1cc2c(cc1OC)cccn2 | 12 |
Structure and binding mode of 2rl5_ligand_1_1.mol2(FDBF02454)
Important binding residues for 2rl5_ligand_1_1.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rl5 | LEU840 | -1.46 | -0.48 | -1.94 | 0.61 | -1.34 |
| 2rl5 | VAL848 | -0.78 | 0.09 | -0.69 | -0.19 | -0.88 |
| 2rl5 | ALA866 | -0.86 | -0.16 | -1.02 | 0.09 | -0.93 |
| 2rl5 | VAL899 | -0.38 | 0.02 | -0.36 | -0.08 | -0.44 |
| 2rl5 | THR916 | -0.44 | -0.11 | -0.55 | 0.23 | -0.33 |
| 2rl5 | PHE918 | -1.56 | -1.35 | -2.91 | 0.82 | -2.09 |
| 2rl5 | CYS919 | -0.05 | -3.10 | -3.15 | 2.08 | -1.08 |
| 2rl5 | GLY922 | -0.49 | 0.04 | -0.45 | -0.10 | -0.55 |
| 2rl5 | LEU1035 | -1.24 | -0.91 | -2.15 | 0.92 | -1.22 |
| 2rl5 | PHE1047 | -0.78 | 0.03 | -0.75 | 0.26 | -0.49 |
