Binding information for 4fai_ligand_1_3.mol2(FDBF00490)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fai_ligand_1_3.mol2 | 4fai | 1 | -5.86 | C[n+]1cc[nH]c1 | 6 |
Structure and binding mode of 4fai_ligand_1_3.mol2(FDBF00490)
Important binding residues for 4fai_ligand_1_3.mol2(FDBF00490)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fai | ASP153 | -0.67 | 7.29 | 6.62 | -10.64 | -4.02 |
| 4fai | GLU191 | -0.79 | 5.30 | 4.51 | -8.14 | -3.63 |
| 4fai | TRP196 | -1.15 | -1.45 | -2.6 | 1.67 | -0.93 |
| 4fai | LEU229 | -0.50 | 0.24 | -0.26 | -0.19 | -0.45 |
| 4fai | TRP317 | -1.12 | -2.51 | -3.63 | 2.78 | -0.85 |
