Binding information for 4knr_ligand_2_11.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4knr_ligand_2_11.mol2 | 4knr | 0.917808 | -7.43 | c1(ccccc1)Nc1c2ccc(cc2ncn1)O | 18 |
Structure and binding mode of 4knr_ligand_2_11.mol2(FDBF01206)
Important binding residues for 4knr_ligand_2_11.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4knr | LEU11 | -1.94 | -0.59 | -2.53 | 0.58 | -1.95 |
| 4knr | ALA12 | -0.54 | -0.07 | -0.61 | 0.03 | -0.59 |
| 4knr | ALA13 | -0.66 | -0.56 | -1.22 | 0.14 | -1.07 |
| 4knr | THR82 | -0.72 | -0.22 | -0.94 | 0.15 | -0.79 |
| 4knr | TYR103 | -3.02 | 0.12 | -2.9 | 0.70 | -2.20 |
| 4knr | ALA106 | -0.53 | -0.05 | -0.58 | 0.09 | -0.50 |
