Binding information for 2i3z_ligand_frag_2.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i3z_ligand_frag_2.mol2 | 2i3z | 1 | -6.87 | c1ccccc1C#N | 8 |
Structure and binding mode of 2i3z_ligand_frag_2.mol2(FDBF02254)
Important binding residues for 2i3z_ligand_frag_2.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i3z | ARG123 | -0.44 | -6.18 | -6.62 | 5.90 | -0.73 |
| 2i3z | SER631 | -0.95 | -0.63 | -1.58 | 0.76 | -0.82 |
| 2i3z | TYR632 | -0.73 | 0.10 | -0.63 | 0.24 | -0.38 |
| 2i3z | TYR663 | -1.59 | 0.88 | -0.71 | 0.03 | -0.68 |
| 2i3z | TYR667 | -0.79 | 0.03 | -0.76 | 0.35 | -0.41 |
| 2i3z | ASN711 | -0.69 | -1.28 | -1.97 | 1.66 | -0.31 |
| 2i3z | VAL712 | -0.49 | 0.08 | -0.41 | -0.10 | -0.51 |
