Binding information for 4n4t_ligand_1_1.mol2(FDBF01342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n4t_ligand_1_1.mol2 | 4n4t | 0.853333 | -7.81 | c1c(cccc1)N1CC(OC1=O)(C)C | 14 |
Structure and binding mode of 4n4t_ligand_1_1.mol2(FDBF01342)
Important binding residues for 4n4t_ligand_1_1.mol2(FDBF01342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n4t | PHE1188 | -1.36 | -0.27 | -1.63 | 0.50 | -1.13 |
| 4n4t | ILE1192 | -0.33 | -0.04 | -0.37 | -0.02 | -0.39 |
| 4n4t | ALA1202 | -0.90 | 0.40 | -0.5 | -0.26 | -0.75 |
| 4n4t | PHE1208 | -0.98 | -0.18 | -1.16 | 0.27 | -0.89 |
| 4n4t | ILE1212 | -1.77 | -1.52 | -3.29 | 0.61 | -2.67 |
| 4n4t | TYR1213 | -1.88 | -0.07 | -1.95 | 0.31 | -1.63 |
| 4n4t | ILE1228 | -0.41 | 0.14 | -0.27 | -0.20 | -0.46 |
