Binding information for 1ny0_ligand_1_2.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ny0_ligand_1_2.mol2 | 1ny0 | 1 | -6.45 | c1c(c2c(cccc2)cc1)C(=O)N | 13 |
Structure and binding mode of 1ny0_ligand_1_2.mol2(FDBF01380)
Important binding residues for 1ny0_ligand_1_2.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ny0 | SER70 | -0.31 | -0.08 | -0.39 | -0.25 | -0.64 |
| 1ny0 | TYR105 | -0.48 | 0.34 | -0.14 | -0.24 | -0.38 |
| 1ny0 | ASN132 | -0.11 | -3.02 | -3.13 | 1.02 | -2.10 |
| 1ny0 | ASN170 | -1.30 | -0.72 | -2.02 | 1.04 | -0.98 |
| 1ny0 | ALA237 | -1.82 | -1.01 | -2.83 | 0.96 | -1.87 |
| 1ny0 | GLY238 | -1.44 | -0.63 | -2.07 | 1.18 | -0.89 |
| 1ny0 | MET272 | -0.37 | -0.61 | -0.98 | 0.63 | -0.36 |
