Binding information for 2b1i_ligand_frag_1.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2b1i_ligand_frag_1.mol2 | 2b1i | 1 | -6.19 | C1OC[C@H]([C@H]1O)O | 7 |
Structure and binding mode of 2b1i_ligand_frag_1.mol2(FDBF00059)
Important binding residues for 2b1i_ligand_frag_1.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2b1i | VAL12 | -0.95 | -0.05 | -1 | -0.60 | -1.60 |
| 2b1i | LYS67 | -0.68 | -3.11 | -3.79 | 2.38 | -1.41 |
| 2b1i | LEU104 | -1.09 | -0.02 | -1.11 | -1.06 | -2.17 |
| 2b1i | TYR105 | -1.76 | 0.40 | -1.36 | 0.73 | -0.63 |
| 2b1i | GLY128 | -0.17 | 0.05 | -0.12 | -0.30 | -0.42 |
| 2b1i | GLY129 | 0.46 | -0.15 | 0.31 | -1.36 | -1.04 |
| 2b1i | LEU132 | -0.19 | -0.09 | -0.28 | -0.15 | -0.43 |
