Binding information for 1pb9_ligand.mol2(FDBF04544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pb9_ligand.mol2 | 1pb9 | 0.540541 | -6.64 | O=C1NOC[C@H]1[NH3+] | 8 |
Structure and binding mode of 1pb9_ligand.mol2(FDBF04544)
Important binding residues for 1pb9_ligand.mol2(FDBF04544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pb9 | PHE92 | -2.16 | -0.88 | -3.04 | -0.33 | -3.38 |
| 1pb9 | GLY93 | -0.10 | -1.26 | -1.36 | 0.84 | -0.51 |
| 1pb9 | THR94 | -0.04 | -12.43 | -12.47 | 12.11 | -0.35 |
| 1pb9 | PRO124 | 0.41 | -10.30 | -9.89 | 5.16 | -4.72 |
| 1pb9 | THR126 | -0.11 | -8.21 | -8.32 | 0.71 | -7.62 |
| 1pb9 | ASN128 | -0.05 | -13.39 | -13.44 | 13.12 | -0.33 |
| 1pb9 | SER180 | 0.18 | -2.53 | -2.35 | -0.80 | -3.15 |
| 1pb9 | VAL181 | -0.65 | 1.30 | 0.65 | -1.02 | -0.36 |
| 1pb9 | TRP223 | -0.94 | -0.07 | -1.01 | -0.48 | -1.49 |
| 1pb9 | ASP224 | 2.12 | -58.04 | -55.92 | 49.68 | -6.24 |
| 1pb9 | PHE250 | -0.42 | 1.40 | 0.98 | -1.33 | -0.35 |
