Binding information for 1etz_ligand_frag_5.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1etz_ligand_frag_5.mol2 | 1etz | 1 | -6.93 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 1etz_ligand_frag_5.mol2(FDBF02254)
Important binding residues for 1etz_ligand_frag_5.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1etz | TRP93 | -2.50 | -0.13 | -2.63 | 0.78 | -1.85 |
| 1etz | TRP54 | -0.90 | -0.27 | -1.17 | 0.53 | -0.63 |
| 1etz | TYR60 | -0.91 | 0.14 | -0.77 | 0.40 | -0.37 |
| 1etz | ARG100 | -0.55 | -7.55 | -8.1 | 6.36 | -1.75 |
| 1etz | TYR111 | -2.62 | -0.39 | -3.01 | 1.71 | -1.30 |
