Binding information for 3dcv_ligand_frag_0.mol2(FDBF02504)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dcv_ligand_frag_0.mol2 | 3dcv | 0.291667 | -5.80 | O=C1N=CCC=N1 | 7 |
Structure and binding mode of 3dcv_ligand_frag_0.mol2(FDBF02504)
Important binding residues for 3dcv_ligand_frag_0.mol2(FDBF02504)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dcv | PHE49 | -1.60 | 0.23 | -1.37 | -0.03 | -1.40 |
| 3dcv | VAL52 | -0.98 | 0.10 | -0.88 | -0.03 | -0.91 |
| 3dcv | LYS67 | -0.09 | -10.24 | -10.33 | 8.27 | -2.06 |
| 3dcv | ILE185 | -0.60 | -0.39 | -0.99 | 0.20 | -0.79 |
| 3dcv | ASP186 | -1.26 | 4.92 | 3.66 | -4.54 | -0.88 |
