Binding information for 4knx_ligand_3_9.mol2(FDBF02873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4knx_ligand_3_9.mol2 | 4knx | 0.785714 | -7.54 | c1(cc2c(cc1)ncnc2Nc1ccccc1)OC | 19 |
Structure and binding mode of 4knx_ligand_3_9.mol2(FDBF02873)
Important binding residues for 4knx_ligand_3_9.mol2(FDBF02873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4knx | LEU11 | -2.08 | -0.19 | -2.27 | 0.74 | -1.54 |
| 4knx | ALA12 | -0.83 | -0.19 | -1.02 | 0.31 | -0.71 |
| 4knx | ALA13 | -0.66 | 0.11 | -0.55 | 0.22 | -0.33 |
| 4knx | GLY14 | -0.83 | -0.25 | -1.08 | 0.58 | -0.50 |
| 4knx | VAL26 | -0.40 | 0.08 | -0.32 | -0.05 | -0.37 |
| 4knx | THR82 | -0.62 | -0.36 | -0.98 | 0.22 | -0.77 |
| 4knx | TYR103 | -3.25 | 0.08 | -3.17 | 0.72 | -2.45 |
| 4knx | GLY104 | -0.30 | 0.08 | -0.22 | -0.15 | -0.37 |
| 4knx | ALA106 | -0.58 | -0.04 | -0.62 | 0.08 | -0.55 |
