Binding information for 1m7y_ligand_frag_0.mol2(FDBF00365)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1m7y_ligand_frag_0.mol2 | 1m7y | 0.808511 | -6.72 | n1c(c(ccc1)O)C | 8 |
Structure and binding mode of 1m7y_ligand_frag_0.mol2(FDBF00365)
Important binding residues for 1m7y_ligand_frag_0.mol2(FDBF00365)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1m7y | ALA120 | -0.51 | 0.42 | -0.09 | -0.23 | -0.31 |
| 1m7y | ASN124 | -0.33 | -0.54 | -0.87 | 0.19 | -0.68 |
| 1m7y | TYR145 | -2.38 | 0.26 | -2.12 | 0.58 | -1.54 |
| 1m7y | ASN202 | 0.49 | -2.14 | -1.65 | 1.03 | -0.62 |
| 1m7y | ILE232 | -1.25 | -0.30 | -1.55 | 0.04 | -1.52 |
| 1m7y | TYR233 | 0.01 | -3.62 | -3.61 | 1.70 | -1.92 |
