Binding information for 2fdp_ligand_3_88.mol2(FDBF01383)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fdp_ligand_3_88.mol2 | 2fdp | 1 | -6.26 | C[C@H](CCC)[NH3+] | 6 |
Structure and binding mode of 2fdp_ligand_3_88.mol2(FDBF01383)
Important binding residues for 2fdp_ligand_3_88.mol2(FDBF01383)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fdp | ASP32 | 0.03 | -50.42 | -50.39 | 42.36 | -8.04 |
| 2fdp | SER35 | -0.35 | 1.53 | 1.18 | -1.67 | -0.50 |
| 2fdp | TYR198 | -0.39 | -13.59 | -13.98 | 13.66 | -0.32 |
| 2fdp | ASP228 | 1.06 | -56.55 | -55.49 | 47.21 | -8.28 |
| 2fdp | THR231 | -0.81 | -1.89 | -2.7 | 0.82 | -1.89 |
| 2fdp | VAL332 | -0.21 | -16.97 | -17.18 | 16.78 | -0.40 |
