Binding information for 3fhe_ligand_4_111.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fhe_ligand_4_111.mol2 | 3fhe | 1 | -5.54 | C([NH2+]C)CCO | 6 |
Structure and binding mode of 3fhe_ligand_4_111.mol2(FDBF00634)
Important binding residues for 3fhe_ligand_4_111.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fhe | ALA137 | -0.55 | 0.41 | -0.14 | -0.40 | -0.54 |
| 3fhe | TYR267 | -1.48 | -1.64 | -3.12 | 0.88 | -2.24 |
| 3fhe | GLY269 | -0.28 | -4.23 | -4.51 | 4.15 | -0.37 |
| 3fhe | MET270 | 0.27 | -1.80 | -1.53 | 1.10 | -0.43 |
| 3fhe | GLU318 | -0.09 | -37.56 | -37.65 | 36.93 | -0.72 |
| 3fhe | TYR378 | -1.23 | -1.15 | -2.38 | 0.72 | -1.66 |
| 3fhe | TYR383 | -0.23 | -12.21 | -12.44 | 12.10 | -0.35 |
