Binding information for 3c1k_ligand_frag_3.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c1k_ligand_frag_3.mol2 | 3c1k | 0.796117 | -6.19 | NC1=CCC(=NC1=O)C | 9 |
Structure and binding mode of 3c1k_ligand_frag_3.mol2(FDBF00485)
Important binding residues for 3c1k_ligand_frag_3.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c1k | TYR60A | -0.92 | -0.72 | -1.64 | 0.82 | -0.83 |
| 3c1k | TRP60D | -0.95 | -0.51 | -1.46 | 0.55 | -0.91 |
| 3c1k | LEU99 | -0.75 | 0.27 | -0.48 | -0.21 | -0.69 |
| 3c1k | TRP215 | -0.92 | -1.70 | -2.62 | 1.24 | -1.38 |
| 3c1k | GLY216 | -0.37 | -2.47 | -2.84 | 1.01 | -1.83 |
