Binding information for 4deg_ligand_3_3.mol2(FDBF02458)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4deg_ligand_3_3.mol2 | 4deg | 0.607143 | -6.93 | CNc1ccnc2cc(cnc12)OC | 14 |
Structure and binding mode of 4deg_ligand_3_3.mol2(FDBF02458)
Important binding residues for 4deg_ligand_3_3.mol2(FDBF02458)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4deg | ILE1084 | -1.57 | -0.46 | -2.03 | 0.90 | -1.13 |
| 4deg | GLY1085 | -0.46 | 0.03 | -0.43 | -0.01 | -0.44 |
| 4deg | VAL1092 | -1.37 | -0.15 | -1.52 | -0.12 | -1.65 |
| 4deg | ALA1108 | -1.06 | -0.37 | -1.43 | 0.28 | -1.15 |
| 4deg | LEU1157 | -0.91 | 0.29 | -0.62 | -0.25 | -0.88 |
| 4deg | TYR1159 | -1.70 | -1.12 | -2.82 | 0.79 | -2.04 |
| 4deg | MET1160 | -1.47 | -3.11 | -4.58 | 2.07 | -2.51 |
| 4deg | GLY1163 | -0.62 | -0.01 | -0.63 | 0.02 | -0.61 |
| 4deg | MET1211 | -1.36 | -0.08 | -1.44 | 0.27 | -1.17 |
| 4deg | TYR1230 | -0.53 | -0.41 | -0.94 | 0.38 | -0.55 |
