Binding information for 4knx_ligand_3_19.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4knx_ligand_3_19.mol2 | 4knx | 0.917808 | -7.44 | c1cc2c(cc1O)ncnc2Nc1ccccc1 | 18 |
Structure and binding mode of 4knx_ligand_3_19.mol2(FDBF01206)
Important binding residues for 4knx_ligand_3_19.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4knx | LEU11 | -1.92 | -0.91 | -2.83 | 0.84 | -2.00 |
| 4knx | ALA12 | -0.50 | -0.14 | -0.64 | 0.09 | -0.54 |
| 4knx | ALA13 | -0.66 | -0.64 | -1.3 | 0.24 | -1.06 |
| 4knx | GLY14 | -0.51 | -0.23 | -0.74 | 0.38 | -0.36 |
| 4knx | THR82 | -0.63 | -0.38 | -1.01 | 0.23 | -0.79 |
| 4knx | TYR103 | -3.18 | 0.31 | -2.87 | 0.58 | -2.28 |
| 4knx | ALA106 | -0.56 | -0.05 | -0.61 | 0.07 | -0.54 |
