Binding information for 4d0x_ligand_frag_3.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d0x_ligand_frag_3.mol2 | 4d0x | 1 | -6.19 | c1ccnc(n1)N | 7 |
Structure and binding mode of 4d0x_ligand_frag_3.mol2(FDBF01417)
Important binding residues for 4d0x_ligand_frag_3.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d0x | LEU855 | -0.78 | -0.09 | -0.87 | 0.17 | -0.71 |
| 4d0x | VAL863 | -0.51 | -0.24 | -0.75 | 0.06 | -0.70 |
| 4d0x | ALA880 | -0.66 | -0.27 | -0.93 | 0.14 | -0.78 |
| 4d0x | MET929 | -0.53 | -0.10 | -0.63 | 0.04 | -0.59 |
| 4d0x | GLU930 | -0.20 | -2.99 | -3.19 | 1.43 | -1.76 |
| 4d0x | TYR931 | -1.47 | -1.39 | -2.86 | 0.58 | -2.29 |
| 4d0x | LEU932 | -0.27 | -3.03 | -3.3 | 1.45 | -1.85 |
| 4d0x | LEU983 | -1.15 | -0.12 | -1.27 | -0.03 | -1.29 |
