Binding information for 4b0b_ligand_frag_1.mol2(FDBF00046)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b0b_ligand_frag_1.mol2 | 4b0b | 1 | -6.44 | c1(ccccc1)N | 7 |
Structure and binding mode of 4b0b_ligand_frag_1.mol2(FDBF00046)
Important binding residues for 4b0b_ligand_frag_1.mol2(FDBF00046)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b0b | TRP87 | -0.70 | 0.06 | -0.64 | 0.08 | -0.55 |
| 4b0b | GLN88 | -1.74 | -0.59 | -2.33 | 1.38 | -0.94 |
| 4b0b | GLY103 | -0.54 | -1.25 | -1.79 | 1.11 | -0.68 |
| 4b0b | ARG104 | -1.09 | -0.87 | -1.96 | 0.52 | -1.43 |
| 4b0b | ALA105 | -1.08 | -0.69 | -1.77 | 0.57 | -1.20 |
| 4b0b | VAL162 | -0.52 | -0.27 | -0.79 | 0.14 | -0.65 |
| 4b0b | HIS70 | -0.62 | -0.43 | -1.05 | 0.65 | -0.41 |
| 4b0b | PHE71 | -0.69 | -0.61 | -1.3 | 0.68 | -0.62 |
