Binding information for 4n8r_ligand_frag_5.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n8r_ligand_frag_5.mol2 | 4n8r | 0.5 | -5.63 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4n8r_ligand_frag_5.mol2(FDBF00468)
Important binding residues for 4n8r_ligand_frag_5.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n8r | LEU433 | -0.91 | 2.01 | 1.1 | -1.98 | -0.87 |
| 4n8r | HIS435 | -0.13 | -0.88 | -1.01 | 0.55 | -0.46 |
| 4n8r | LEU436 | -1.04 | -5.10 | -6.14 | 1.96 | -4.18 |
| 4n8r | PHE437 | -0.71 | -2.26 | -2.97 | 1.67 | -1.30 |
| 4n8r | PHE438 | -0.31 | -7.13 | -7.44 | 4.94 | -2.50 |
| 4n8r | PHE439 | -0.27 | -5.14 | -5.41 | 3.31 | -2.10 |
