Binding information for 1jev_ligand_3_363.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jev_ligand_3_363.mol2 | 1jev | 1 | -6.09 | C([NH3+])CCC | 5 |
Structure and binding mode of 1jev_ligand_3_363.mol2(FDBF00030)
Important binding residues for 1jev_ligand_3_363.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jev | PRO35 | -0.11 | 0.43 | 0.32 | -0.63 | -0.31 |
| 1jev | GLU229 | -0.02 | -29.01 | -29.03 | 28.72 | -0.31 |
| 1jev | TYR245 | -0.98 | 17.27 | 16.29 | -18.98 | -2.69 |
| 1jev | ASN246 | 0.60 | -13.81 | -13.21 | 9.63 | -3.57 |
| 1jev | ASN247 | -0.58 | -5.18 | -5.76 | 4.96 | -0.79 |
| 1jev | TYR269 | -0.82 | 12.30 | 11.48 | -15.38 | -3.90 |
| 1jev | TYR485 | -0.71 | 16.94 | 16.23 | -16.84 | -0.61 |
| 1jev | ASP505 | -0.05 | -23.84 | -23.89 | 23.48 | -0.41 |
