Binding information for 2xln_ligand_3_1.mol2(FDBF07586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xln_ligand_3_1.mol2 | 2xln | 0.859649 | -6.25 | O(C)c1c(C(=O)NCC)cccc1 | 13 |
Structure and binding mode of 2xln_ligand_3_1.mol2(FDBF07586)
Important binding residues for 2xln_ligand_3_1.mol2(FDBF07586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xln | TYR147 | -2.19 | 0.16 | -2.03 | 0.37 | -1.65 |
| 2xln | ASN300 | -1.14 | -0.57 | -1.71 | 1.05 | -0.66 |
| 2xln | SER347 | -0.47 | -0.33 | -0.8 | 0.16 | -0.63 |
| 2xln | LEU349 | -1.02 | -0.38 | -1.4 | 0.34 | -1.07 |
| 2xln | THR413 | -1.75 | -0.51 | -2.26 | 1.22 | -1.04 |
| 2xln | MET414 | -0.81 | 0.29 | -0.52 | -0.10 | -0.62 |
