Binding information for 3iae_ligand_frag_0.mol2(FDBF04868)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iae_ligand_frag_0.mol2 | 3iae | 0.333333 | -5.56 | P(O)O | 3 |
Structure and binding mode of 3iae_ligand_frag_0.mol2(FDBF04868)
Important binding residues for 3iae_ligand_frag_0.mol2(FDBF04868)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iae | GLY393 | -0.29 | -0.02 | -0.31 | -0.21 | -0.52 |
| 3iae | GLY447 | -0.40 | -1.78 | -2.18 | 0.87 | -1.30 |
| 3iae | GLY449 | 0.31 | -1.37 | -1.06 | 0.20 | -0.85 |
| 3iae | SER450 | 1.44 | -3.86 | -2.42 | 1.16 | -1.26 |
| 3iae | MET473 | -0.07 | 0.40 | 0.33 | -0.63 | -0.31 |
| 3iae | TRP478 | -0.81 | -0.06 | -0.87 | 0.21 | -0.67 |
