Binding information for 2wf4_ligand_frag_4.mol2(FDBF02045)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf4_ligand_frag_4.mol2 | 2wf4 | 0.797297 | -6.81 | C1C[C@H]2[C@@H]3[C@@H](C1)[NH2+]C[C@@H]3CCS(=O)(=O)N2C | 16 |
Structure and binding mode of 2wf4_ligand_frag_4.mol2(FDBF02045)
Important binding residues for 2wf4_ligand_frag_4.mol2(FDBF02045)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wf4 | THR133 | -1.01 | 0.24 | -0.77 | 0.17 | -0.59 |
| 2wf4 | GLN134 | -3.01 | -1.15 | -4.16 | 2.11 | -2.06 |
| 2wf4 | THR292 | -2.09 | -2.02 | -4.11 | 0.65 | -3.45 |
| 2wf4 | THR293 | -2.31 | -2.03 | -4.34 | 1.72 | -2.62 |
| 2wf4 | ASN294 | -1.85 | -3.17 | -5.02 | 1.65 | -3.37 |
| 2wf4 | ARG296 | -1.74 | -2.88 | -4.62 | 2.53 | -2.09 |
