Binding information for 3cda_ligand_2_33.mol2(FDBF01102)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_2_33.mol2 | 3cda | 0.694444 | -7.05 | c1(ccccc1)[C@@H]1[C@@H](C(=O)N)[N@@H+](CC1)C(C)C | 17 |
Structure and binding mode of 3cda_ligand_2_33.mol2(FDBF01102)
Important binding residues for 3cda_ligand_2_33.mol2(FDBF01102)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | LEU562 | -0.98 | 0.24 | -0.74 | -0.34 | -1.08 |
| 3cda | SER852 | -0.33 | -0.62 | -0.95 | 0.56 | -0.39 |
| 3cda | LEU853 | -2.46 | 0.13 | -2.33 | -0.17 | -2.51 |
| 3cda | ALA856 | -1.41 | -1.20 | -2.61 | 1.19 | -1.42 |
| 3cda | LEU857 | -1.06 | -0.10 | -1.16 | 0.41 | -0.75 |
