Binding information for 3i5n_ligand_3_6.mol2(FDBF02458)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i5n_ligand_3_6.mol2 | 3i5n | 0.607143 | -6.90 | O(C)c1cnc2c(ccnc2c1)NC | 14 |
Structure and binding mode of 3i5n_ligand_3_6.mol2(FDBF02458)
Important binding residues for 3i5n_ligand_3_6.mol2(FDBF02458)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i5n | ILE1084 | -1.83 | -0.39 | -2.22 | 0.86 | -1.36 |
| 3i5n | GLY1085 | -0.44 | 0.04 | -0.4 | -0.03 | -0.43 |
| 3i5n | VAL1092 | -1.24 | -0.31 | -1.55 | -0.13 | -1.69 |
| 3i5n | ALA1108 | -1.05 | -0.35 | -1.4 | 0.24 | -1.16 |
| 3i5n | LEU1157 | -0.89 | 0.27 | -0.62 | -0.25 | -0.87 |
| 3i5n | TYR1159 | -1.66 | -0.97 | -2.63 | 0.97 | -1.67 |
| 3i5n | MET1160 | -1.59 | -2.84 | -4.43 | 1.93 | -2.50 |
| 3i5n | GLY1163 | -0.57 | -0.09 | -0.66 | 0.03 | -0.63 |
| 3i5n | MET1211 | -1.44 | -0.47 | -1.91 | 0.39 | -1.52 |
| 3i5n | TYR1230 | -0.55 | -0.48 | -1.03 | 0.60 | -0.43 |
