Binding information for 3cda_ligand_1_0.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_1_0.mol2 | 3cda | 0.911765 | -6.41 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
Structure and binding mode of 3cda_ligand_1_0.mol2(FDBF04391)
Important binding residues for 3cda_ligand_1_0.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | CYS561 | -0.91 | 0.96 | 0.05 | -0.55 | -0.49 |
| 3cda | ALA564 | -0.41 | -0.13 | -0.54 | -0.01 | -0.55 |
| 3cda | SER565 | -0.66 | -6.06 | -6.72 | 5.84 | -0.88 |
| 3cda | ARG568 | -1.01 | -2.07 | -3.08 | 2.40 | -0.68 |
| 3cda | SER852 | -0.59 | -1.27 | -1.86 | 1.05 | -0.81 |
| 3cda | LEU853 | -1.51 | -0.08 | -1.59 | -0.06 | -1.65 |
| 3cda | ALA856 | -0.62 | -0.45 | -1.07 | 0.34 | -0.73 |
