Binding information for 4n5g_ligand_frag_5.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n5g_ligand_frag_5.mol2 | 4n5g | 0.5 | -5.63 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4n5g_ligand_frag_5.mol2(FDBF00468)
Important binding residues for 4n5g_ligand_frag_5.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n5g | LEU433 | -0.90 | 1.97 | 1.07 | -2.01 | -0.94 |
| 4n5g | HIS435 | -0.13 | -0.14 | -0.27 | -0.15 | -0.42 |
| 4n5g | LEU436 | -1.32 | -4.78 | -6.1 | 2.06 | -4.04 |
| 4n5g | PHE437 | -0.66 | -2.22 | -2.88 | 1.68 | -1.20 |
| 4n5g | PHE438 | -0.90 | -6.71 | -7.61 | 4.87 | -2.74 |
| 4n5g | PHE439 | -0.41 | -5.22 | -5.63 | 3.40 | -2.23 |
