Binding information for 2bvx_ligand_3_55.mol2(FDBF00591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bvx_ligand_3_55.mol2 | 2bvx | 0.818182 | -5.87 | c1c(nccc1)CC[NH3+] | 9 |
Structure and binding mode of 2bvx_ligand_3_55.mol2(FDBF00591)
Important binding residues for 2bvx_ligand_3_55.mol2(FDBF00591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bvx | LEU99 | -1.13 | -0.07 | -1.2 | -0.07 | -1.27 |
| 2bvx | GLU146 | -0.01 | -26.97 | -26.98 | 26.67 | -0.31 |
| 2bvx | TRP215 | -1.75 | 3.04 | 1.29 | -1.61 | -0.32 |
| 2bvx | GLY216 | -0.43 | -7.58 | -8.01 | 5.75 | -2.26 |
| 2bvx | GLU217 | -0.66 | -47.07 | -47.73 | 46.65 | -1.09 |
