Binding information for 2ayr_ligand_1_1.mol2(FDBF00381)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ayr_ligand_1_1.mol2 | 2ayr | 1 | -6.67 | c1ccc(cc1)S(=O)(=O)C | 10 |
Structure and binding mode of 2ayr_ligand_1_1.mol2(FDBF00381)
Important binding residues for 2ayr_ligand_1_1.mol2(FDBF00381)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ayr | MET343 | -1.02 | -0.62 | -1.64 | 0.15 | -1.49 |
| 2ayr | LEU346 | -0.40 | 0.24 | -0.16 | -0.18 | -0.34 |
| 2ayr | LEU384 | -0.38 | -0.05 | -0.43 | 0.08 | -0.34 |
| 2ayr | GLY420 | -0.38 | -0.04 | -0.42 | -0.19 | -0.62 |
| 2ayr | MET421 | -0.62 | -0.06 | -0.68 | -0.04 | -0.72 |
| 2ayr | ILE424 | -0.87 | -0.72 | -1.59 | 0.33 | -1.26 |
| 2ayr | LEU525 | -1.10 | -0.16 | -1.26 | 0.12 | -1.14 |
| 2ayr | MET528 | -0.47 | -0.14 | -0.61 | 0.26 | -0.36 |
