Binding information for 2wf0_ligand_frag_8.mol2(FDBF00013)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf0_ligand_frag_8.mol2 | 2wf0 | 1 | -5.59 | C1=CC(=O)N=C1 | 6 |
Structure and binding mode of 2wf0_ligand_frag_8.mol2(FDBF00013)
Important binding residues for 2wf0_ligand_frag_8.mol2(FDBF00013)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wf0 | THR292 | -0.53 | -1.08 | -1.61 | 0.69 | -0.92 |
| 2wf0 | THR293 | -0.73 | -2.04 | -2.77 | 1.53 | -1.23 |
| 2wf0 | ASN294 | -0.89 | -0.00 | -0.89 | -0.25 | -1.14 |
| 2wf0 | ARG296 | -1.01 | 1.11 | 0.1 | -0.83 | -0.73 |
| 2wf0 | SER386 | -0.27 | 0.15 | -0.12 | -0.35 | -0.47 |
