Binding information for 3c1k_ligand_1_6.mol2(FDBF01115)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c1k_ligand_1_6.mol2 | 3c1k | 0.534884 | -6.07 | Cc1[nH+]c[nH]c1C | 7 |
Structure and binding mode of 3c1k_ligand_1_6.mol2(FDBF01115)
Important binding residues for 3c1k_ligand_1_6.mol2(FDBF01115)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c1k | ALA190 | -0.97 | -0.28 | -1.25 | 0.06 | -1.19 |
| 3c1k | CYS191 | -1.59 | -0.11 | -1.7 | 0.30 | -1.39 |
| 3c1k | GLU192 | -0.80 | -0.21 | -1.01 | 0.70 | -0.31 |
| 3c1k | ASP194 | -0.43 | 1.20 | 0.77 | -1.12 | -0.34 |
| 3c1k | SER214 | -0.52 | -0.49 | -1.01 | 0.62 | -0.39 |
| 3c1k | TRP215 | -1.01 | 0.22 | -0.79 | -0.33 | -1.12 |
| 3c1k | GLY216 | -1.00 | -0.11 | -1.11 | 0.62 | -0.49 |
| 3c1k | CYS220 | -0.50 | -0.63 | -1.13 | 0.61 | -0.53 |
