Binding information for 2nt7_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2nt7_ligand_frag_3.mol2 | 2nt7 | 1 | -6.02 | CC(=O)O | 4 |
Structure and binding mode of 2nt7_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2nt7_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2nt7 | ASP181 | -0.69 | 18.08 | 17.39 | -19.37 | -1.98 |
| 2nt7 | PHE182 | -1.02 | -6.25 | -7.27 | 4.47 | -2.79 |
| 2nt7 | CYS215 | -0.36 | -5.54 | -5.9 | 4.87 | -1.04 |
| 2nt7 | ILE219 | -0.16 | -2.25 | -2.41 | 1.81 | -0.60 |
| 2nt7 | GLY220 | -0.67 | -7.21 | -7.88 | 4.79 | -3.08 |
| 2nt7 | ARG221 | -1.07 | -46.94 | -48.01 | 41.15 | -6.87 |
| 2nt7 | GLN262 | -0.42 | -3.49 | -3.91 | 3.28 | -0.63 |
| 2nt7 | GLN266 | 0.13 | 9.55 | 9.68 | -13.69 | -4.01 |
