Binding information for 2h4k_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2h4k_ligand_frag_3.mol2 | 2h4k | 1 | -5.93 | CC(=O)O | 4 |
Structure and binding mode of 2h4k_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2h4k_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2h4k | ASP181 | -0.65 | 18.18 | 17.53 | -19.55 | -2.02 |
| 2h4k | PHE182 | -0.88 | -6.36 | -7.24 | 4.37 | -2.87 |
| 2h4k | CYS215 | -0.35 | -5.31 | -5.66 | 4.77 | -0.89 |
| 2h4k | ILE219 | -0.17 | -2.41 | -2.58 | 1.96 | -0.62 |
| 2h4k | GLY220 | -0.65 | -7.09 | -7.74 | 4.82 | -2.92 |
| 2h4k | ARG221 | -1.30 | -45.09 | -46.39 | 40.53 | -5.86 |
| 2h4k | GLN262 | -0.48 | -2.06 | -2.54 | 1.95 | -0.59 |
| 2h4k | GLN266 | -0.29 | 10.67 | 10.38 | -13.68 | -3.30 |
