Binding information for 4k7n_ligand_frag_0.mol2(FDBF00196)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k7n_ligand_frag_0.mol2 | 4k7n | 1 | -6.72 | c1(cc(c(cc1)O)O)C | 9 |
Structure and binding mode of 4k7n_ligand_frag_0.mol2(FDBF00196)
Important binding residues for 4k7n_ligand_frag_0.mol2(FDBF00196)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k7n | PRO40 | -0.59 | 0.02 | -0.57 | 0.17 | -0.40 |
| 4k7n | THR44 | -1.23 | -1.95 | -3.18 | 2.30 | -0.89 |
| 4k7n | PRO45 | -1.08 | 0.43 | -0.65 | -0.34 | -1.00 |
| 4k7n | GLY46 | -0.48 | -0.56 | -1.04 | 0.36 | -0.68 |
| 4k7n | CYS47 | -0.57 | -0.44 | -1.01 | 0.37 | -0.64 |
| 4k7n | PHE120 | -0.73 | -0.16 | -0.89 | 0.34 | -0.55 |
| 4k7n | ARG127 | -0.66 | -3.44 | -4.1 | 3.12 | -0.99 |
| 4k7n | THR147 | -0.90 | 0.36 | -0.54 | -0.12 | -0.66 |
