Binding information for 2wf4_ligand_1_6.mol2(FDBF02045)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf4_ligand_1_6.mol2 | 2wf4 | 0.797297 | -7.18 | C(C)[N@H+]1[C@H]2[C@H]3[C@H](CCC2)N(S(=O)(=O)CC[C@H]3C1)C | 18 |
Structure and binding mode of 2wf4_ligand_1_6.mol2(FDBF02045)
Important binding residues for 2wf4_ligand_1_6.mol2(FDBF02045)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wf4 | GLN73 | -0.84 | 0.21 | -0.63 | 0.21 | -0.42 |
| 2wf4 | GLY74 | -0.37 | -0.21 | -0.58 | 0.25 | -0.33 |
| 2wf4 | THR133 | -1.01 | 0.23 | -0.78 | 0.18 | -0.60 |
| 2wf4 | GLN134 | -3.34 | -1.04 | -4.38 | 2.32 | -2.06 |
| 2wf4 | ILE171 | -0.47 | -1.08 | -1.55 | 1.17 | -0.38 |
| 2wf4 | THR292 | -2.22 | -2.04 | -4.26 | 0.67 | -3.58 |
| 2wf4 | THR293 | -2.66 | -2.06 | -4.72 | 1.97 | -2.74 |
| 2wf4 | ASN294 | -1.88 | -3.19 | -5.07 | 1.67 | -3.40 |
| 2wf4 | ARG296 | -1.74 | -3.03 | -4.77 | 2.67 | -2.10 |
