Binding information for 4n1t_ligand_frag_0.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n1t_ligand_frag_0.mol2 | 4n1t | 1 | -6.28 | c1cnc(nc1)N | 7 |
Structure and binding mode of 4n1t_ligand_frag_0.mol2(FDBF01417)
Important binding residues for 4n1t_ligand_frag_0.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n1t | LEU9 | -0.55 | -0.05 | -0.6 | 0.03 | -0.57 |
| 4n1t | ASN33 | -0.36 | -5.04 | -5.4 | 2.47 | -2.94 |
| 4n1t | PHE72 | -1.32 | -0.36 | -1.68 | 0.58 | -1.10 |
| 4n1t | TRP117 | -2.81 | -0.41 | -3.22 | 0.91 | -2.32 |
| 4n1t | TRP123 | -0.39 | -0.23 | -0.62 | -0.09 | -0.71 |
