Binding information for 4n4s_ligand_2_7.mol2(FDBF01190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n4s_ligand_2_7.mol2 | 4n4s | 0.737705 | -7.35 | COc1nc2c(cccc2C)cc1 | 13 |
Structure and binding mode of 4n4s_ligand_2_7.mol2(FDBF01190)
Important binding residues for 4n4s_ligand_2_7.mol2(FDBF01190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n4s | VAL37 | -1.03 | 0.07 | -0.96 | -0.16 | -1.13 |
| 4n4s | ALA50 | -0.58 | 0.02 | -0.56 | 0.11 | -0.45 |
| 4n4s | ILE51 | -0.40 | 0.03 | -0.37 | 0.04 | -0.33 |
| 4n4s | LEU73 | -0.44 | -0.01 | -0.45 | -0.04 | -0.49 |
| 4n4s | ILE82 | -1.47 | -0.55 | -2.02 | 0.94 | -1.08 |
| 4n4s | ILE84 | -0.31 | -0.01 | -0.32 | -0.00 | -0.32 |
| 4n4s | ILE101 | -1.11 | -0.64 | -1.75 | 0.47 | -1.28 |
| 4n4s | ALA103 | -0.71 | -0.19 | -0.9 | 0.13 | -0.78 |
| 4n4s | LEU154 | -0.62 | 0.04 | -0.58 | -0.09 | -0.67 |
| 4n4s | LEU164 | -0.78 | 0.03 | -0.75 | 0.11 | -0.64 |
