Binding information for 2v12_ligand_3_361.mol2(FDBF00886)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2v12_ligand_3_361.mol2 | 2v12 | 0.777778 | -6.47 | COc1ccccc1C(=O)N | 11 |
Structure and binding mode of 2v12_ligand_3_361.mol2(FDBF00886)
Important binding residues for 2v12_ligand_3_361.mol2(FDBF00886)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2v12 | GLN19 | -1.12 | 0.35 | -0.77 | 0.23 | -0.55 |
| 2v12 | VAL36 | -0.38 | 0.25 | -0.13 | -0.24 | -0.37 |
| 2v12 | PRO118 | -0.77 | -0.88 | -1.65 | 1.06 | -0.60 |
| 2v12 | PHE119 | -0.59 | -0.11 | -0.7 | 0.17 | -0.53 |
| 2v12 | LEU121 | -0.50 | -0.16 | -0.66 | 0.31 | -0.34 |
| 2v12 | ALA122 | -0.57 | 0.16 | -0.41 | -0.17 | -0.58 |
| 2v12 | PHE124 | -1.01 | -0.31 | -1.32 | 0.39 | -0.92 |
| 2v12 | ALA229 | -0.33 | -0.40 | -0.73 | 0.35 | -0.38 |
