Binding information for 3cda_ligand_2_18.mol2(FDBF01102)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_2_18.mol2 | 3cda | 0.688312 | -7.19 | c1cc(ccc1[C@@H]1C[N@H+]([C@H](C(=O)N)C1)C(C)C)F | 18 |
Structure and binding mode of 3cda_ligand_2_18.mol2(FDBF01102)
Important binding residues for 3cda_ligand_2_18.mol2(FDBF01102)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | VAL683 | -0.80 | -0.01 | -0.81 | 0.03 | -0.78 |
| 3cda | LEU562 | -0.98 | 0.19 | -0.79 | -0.29 | -1.08 |
| 3cda | SER852 | -0.30 | -0.69 | -0.99 | 0.64 | -0.35 |
| 3cda | LEU853 | -2.21 | 0.14 | -2.07 | -0.16 | -2.22 |
| 3cda | ALA856 | -0.47 | -0.42 | -0.89 | 0.29 | -0.60 |
| 3cda | LEU857 | -0.71 | -0.15 | -0.86 | 0.18 | -0.68 |
