Binding information for 4pni_ligand_3_33.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pni_ligand_3_33.mol2 | 4pni | 0.629032 | -7.52 | Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)CCC2(C)C | 19 |
Structure and binding mode of 4pni_ligand_3_33.mol2(FDBF01230)
Important binding residues for 4pni_ligand_3_33.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pni | LEU193 | -2.51 | -2.45 | -4.96 | 2.99 | -1.96 |
| 4pni | MET267 | -0.53 | -2.11 | -2.64 | 1.59 | -1.06 |
| 4pni | ASN268 | -0.65 | -1.30 | -1.95 | 1.43 | -0.52 |
| 4pni | GLY269 | -0.43 | -0.37 | -0.8 | 0.11 | -0.69 |
| 4pni | GLY270 | -1.56 | 0.34 | -1.22 | -1.74 | -2.95 |
| 4pni | ASP271 | 0.43 | -41.19 | -40.76 | 38.95 | -1.81 |
| 4pni | LEU321 | -0.63 | 0.82 | 0.19 | -0.92 | -0.73 |
| 4pni | ARG474 | -2.07 | 21.04 | 18.97 | -19.31 | -0.34 |
| 4pni | TYR477 | -0.91 | -0.14 | -1.05 | 0.43 | -0.63 |
| 4pni | ALA478 | -0.68 | 0.48 | -0.2 | -0.45 | -0.66 |
