Binding information for 4d1s_ligand_2_4.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d1s_ligand_2_4.mol2 | 4d1s | 0.727273 | -7.48 | c1ccc(cc1)Nc1ncccn1 | 13 |
Structure and binding mode of 4d1s_ligand_2_4.mol2(FDBF06919)
Important binding residues for 4d1s_ligand_2_4.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d1s | LEU855 | -2.32 | -0.79 | -3.11 | 0.69 | -2.42 |
| 4d1s | VAL863 | -0.56 | 0.11 | -0.45 | -0.25 | -0.70 |
| 4d1s | ALA880 | -0.76 | -0.18 | -0.94 | 0.10 | -0.85 |
| 4d1s | MET929 | -0.58 | 0.63 | 0.05 | -0.47 | -0.42 |
| 4d1s | TYR931 | -2.17 | -1.49 | -3.66 | 2.50 | -1.16 |
| 4d1s | LEU932 | -0.99 | -4.66 | -5.65 | 1.99 | -3.66 |
| 4d1s | PRO933 | -0.77 | -0.32 | -1.09 | 0.68 | -0.41 |
| 4d1s | TYR934 | -0.54 | -0.18 | -0.72 | -0.03 | -0.74 |
| 4d1s | GLY935 | -0.91 | -0.79 | -1.7 | 0.53 | -1.17 |
| 4d1s | LEU983 | -1.53 | -0.18 | -1.71 | 0.05 | -1.65 |
