Binding information for 2nt7_ligand_1_3.mol2(FDBF00723)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2nt7_ligand_1_3.mol2 | 2nt7 | 1 | -5.78 | C(C(=O)O)O | 5 |
Structure and binding mode of 2nt7_ligand_1_3.mol2(FDBF00723)
Important binding residues for 2nt7_ligand_1_3.mol2(FDBF00723)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2nt7 | ASP181 | -0.75 | 17.53 | 16.78 | -18.70 | -1.92 |
| 2nt7 | PHE182 | -1.12 | -5.99 | -7.11 | 4.42 | -2.69 |
| 2nt7 | CYS215 | -0.41 | -5.24 | -5.65 | 4.56 | -1.09 |
| 2nt7 | SER216 | -0.20 | -3.40 | -3.6 | 3.10 | -0.50 |
| 2nt7 | ALA217 | -0.27 | -2.52 | -2.79 | 2.37 | -0.41 |
| 2nt7 | ILE219 | -0.21 | -2.54 | -2.75 | 2.01 | -0.74 |
| 2nt7 | GLY220 | -0.71 | -7.23 | -7.94 | 4.90 | -3.04 |
| 2nt7 | ARG221 | -1.09 | -44.32 | -45.41 | 38.84 | -6.56 |
| 2nt7 | GLN262 | -0.46 | -3.28 | -3.74 | 3.12 | -0.63 |
| 2nt7 | GLN266 | 0.11 | 9.81 | 9.92 | -13.73 | -3.81 |
