Binding information for 4p6g_ligand_frag_3.mol2(FDBF05238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p6g_ligand_frag_3.mol2 | 4p6g | 0.818182 | -5.52 | C(=O)(NC)O | 5 |
Structure and binding mode of 4p6g_ligand_frag_3.mol2(FDBF05238)
Important binding residues for 4p6g_ligand_frag_3.mol2(FDBF05238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p6g | TRP26 | -0.84 | -3.73 | -4.57 | 3.73 | -0.83 |
| 4p6g | GLY68 | -0.70 | -6.36 | -7.06 | 4.44 | -2.62 |
| 4p6g | GLY69 | -0.55 | 2.02 | 1.47 | -2.92 | -1.45 |
| 4p6g | VAL162 | -0.09 | -0.48 | -0.57 | 0.23 | -0.34 |
| 4p6g | ASN163 | -0.65 | -0.47 | -1.12 | -0.11 | -1.22 |
| 4p6g | HIS164 | -0.74 | 0.87 | 0.13 | -1.04 | -0.91 |
