Binding information for 4qtb_ligand_frag_5.mol2(FDBF01000)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qtb_ligand_frag_5.mol2 | 4qtb | 1 | -5.93 | C(=O)N1CC[NH2+]CC1 | 8 |
Structure and binding mode of 4qtb_ligand_frag_5.mol2(FDBF01000)
Important binding residues for 4qtb_ligand_frag_5.mol2(FDBF01000)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qtb | TYR53 | -1.27 | -0.02 | -1.29 | 0.36 | -0.93 |
| 4qtb | LYS71 | -0.26 | 19.43 | 19.17 | -19.50 | -0.33 |
| 4qtb | ILE73 | -1.27 | 1.65 | 0.38 | -1.53 | -1.14 |
| 4qtb | THR85 | -1.02 | -4.02 | -5.04 | 2.41 | -2.62 |
| 4qtb | GLU88 | -2.06 | -24.71 | -26.77 | 25.55 | -1.22 |
