Binding information for 2w71_ligand_frag_3.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w71_ligand_frag_3.mol2 | 2w71 | 1 | -6.27 | c1ccnc(n1)N | 7 |
Structure and binding mode of 2w71_ligand_frag_3.mol2(FDBF01417)
Important binding residues for 2w71_ligand_frag_3.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2w71 | ILE157 | -0.99 | -0.16 | -1.15 | 0.10 | -1.05 |
| 2w71 | LYS159 | -0.66 | -4.18 | -4.84 | 2.90 | -1.94 |
| 2w71 | GLU201 | -0.75 | -2.52 | -3.27 | 1.80 | -1.46 |
| 2w71 | LYS202 | 0.10 | -3.14 | -3.04 | 1.25 | -1.79 |
| 2w71 | TYR203 | -1.66 | -1.34 | -3 | 0.53 | -2.47 |
| 2w71 | LEU204 | -0.14 | -2.95 | -3.09 | 1.65 | -1.45 |
| 2w71 | PRO207 | -0.39 | -0.07 | -0.46 | 0.08 | -0.37 |
| 2w71 | ILE287 | -0.33 | -0.08 | -0.41 | 0.07 | -0.34 |
