Binding information for 4n4v_ligand_1_1.mol2(FDBF00704)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n4v_ligand_1_1.mol2 | 4n4v | 0.710145 | -7.79 | C1C(OC(=O)N1C1CCCCC1)(C)C | 14 |
Structure and binding mode of 4n4v_ligand_1_1.mol2(FDBF00704)
Important binding residues for 4n4v_ligand_1_1.mol2(FDBF00704)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n4v | PHE1188 | -0.89 | -0.01 | -0.9 | 0.40 | -0.49 |
| 4n4v | ILE1192 | -0.40 | -0.02 | -0.42 | -0.04 | -0.46 |
| 4n4v | HIS1201 | -1.05 | -0.26 | -1.31 | 0.90 | -0.41 |
| 4n4v | ALA1202 | -0.93 | 0.23 | -0.7 | -0.19 | -0.90 |
| 4n4v | PHE1208 | -1.47 | -0.25 | -1.72 | 0.39 | -1.33 |
| 4n4v | ILE1212 | -2.10 | -1.42 | -3.52 | 0.43 | -3.09 |
| 4n4v | TYR1213 | -1.18 | -0.51 | -1.69 | 0.60 | -1.09 |
| 4n4v | ILE1228 | -0.46 | 0.11 | -0.35 | -0.16 | -0.51 |
