Binding information for 4u44_ligand_1_2.mol2(FDBF00372)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u44_ligand_1_2.mol2 | 4u44 | 1 | -6.02 | c1(ccncc1)N | 7 |
Structure and binding mode of 4u44_ligand_1_2.mol2(FDBF00372)
Important binding residues for 4u44_ligand_1_2.mol2(FDBF00372)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u44 | VAL39 | -0.45 | -0.20 | -0.65 | -0.17 | -0.82 |
| 4u44 | LYS54 | -1.15 | -4.87 | -6.02 | 3.58 | -2.44 |
| 4u44 | MET105 | -0.54 | -0.38 | -0.92 | 0.28 | -0.64 |
| 4u44 | VAL170 | -1.43 | -0.43 | -1.86 | -0.07 | -1.93 |
