Binding information for 3ebh_ligand_2_1.mol2(FDBF00207)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ebh_ligand_2_1.mol2 | 3ebh | 0.71875 | -7.25 | c1(ccccc1)CC[NH3+] | 9 |
Structure and binding mode of 3ebh_ligand_2_1.mol2(FDBF00207)
Important binding residues for 3ebh_ligand_2_1.mol2(FDBF00207)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ebh | GLU319 | 1.11 | -54.02 | -52.91 | 43.95 | -8.95 |
| 3ebh | ALA320 | -0.26 | -0.02 | -0.28 | -0.06 | -0.34 |
| 3ebh | VAL459 | -0.81 | 1.43 | 0.62 | -1.42 | -0.80 |
| 3ebh | MET462 | -0.95 | -0.16 | -1.11 | -0.22 | -1.34 |
| 3ebh | GLU463 | 1.21 | -54.39 | -53.18 | 42.86 | -10.32 |
| 3ebh | GLU497 | -0.30 | -31.49 | -31.79 | 30.64 | -1.15 |
| 3ebh | HIS500 | -0.25 | -17.06 | -17.31 | 16.56 | -0.75 |
| 3ebh | LEU515 | -0.12 | -17.39 | -17.51 | 17.12 | -0.38 |
| 3ebh | GLU519 | 0.02 | -45.31 | -45.29 | 32.72 | -12.57 |
| 3ebh | TYR575 | -2.22 | 2.41 | 0.19 | -1.39 | -1.20 |
| 3ebh | TYR580 | -0.66 | 13.74 | 13.08 | -13.72 | -0.63 |
| 3ebh | MET1034 | -0.44 | -11.52 | -11.96 | 11.47 | -0.48 |
