Binding information for 2on3_ligand.mol2(FDBF04544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2on3_ligand.mol2 | 2on3 | 0.619048 | -5.72 | [NH3+]CCCO[NH3+] | 7 |
Structure and binding mode of 2on3_ligand.mol2(FDBF04544)
Important binding residues for 2on3_ligand.mol2(FDBF04544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2on3 | TRP55 | -0.04 | -23.96 | -24 | 23.37 | -0.63 |
| 2on3 | ALA67 | -0.26 | -34.94 | -35.2 | 33.64 | -1.56 |
| 2on3 | CYS70 | -0.18 | -33.37 | -33.55 | 31.97 | -1.58 |
| 2on3 | ASP88 | -0.03 | -59.13 | -59.16 | 58.40 | -0.76 |
| 2on3 | SER200 | 2.31 | -12.45 | -10.14 | -0.13 | -10.28 |
| 2on3 | CYS202 | -0.02 | -28.77 | -28.79 | 28.43 | -0.36 |
| 2on3 | PHE238 | -0.90 | -13.46 | -14.36 | 6.10 | -8.27 |
| 2on3 | PRO239 | -0.13 | -2.76 | -2.89 | 1.45 | -1.45 |
| 2on3 | GLY240 | -0.04 | -34.74 | -34.78 | 33.62 | -1.16 |
| 2on3 | PHE248 | -0.02 | -27.58 | -27.6 | 27.18 | -0.42 |
| 2on3 | GLU274 | 0.19 | -41.92 | -41.73 | 40.06 | -1.67 |
| 2on3 | ALA281 | -0.02 | -27.28 | -27.3 | 26.84 | -0.46 |
| 2on3 | ASP332 | -0.04 | -70.25 | -70.29 | 69.32 | -0.97 |
| 2on3 | TYR389 | -0.07 | -30.08 | -30.15 | 28.87 | -1.29 |
