Binding information for 2b1i_ligand_1_1.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2b1i_ligand_1_1.mol2 | 2b1i | 1 | -6.61 | C[C@H]1OC[C@@H]([C@@H]1O)O | 8 |
Structure and binding mode of 2b1i_ligand_1_1.mol2(FDBF00053)
Important binding residues for 2b1i_ligand_1_1.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2b1i | VAL12 | -1.18 | -0.13 | -1.31 | -0.38 | -1.68 |
| 2b1i | THR38 | -0.34 | -0.20 | -0.54 | 0.15 | -0.39 |
| 2b1i | LYS67 | -0.84 | -3.21 | -4.05 | 2.60 | -1.45 |
| 2b1i | ASN103 | 2.20 | -4.87 | -2.67 | 2.30 | -0.36 |
| 2b1i | LEU104 | -1.11 | -0.04 | -1.15 | -1.05 | -2.21 |
| 2b1i | TYR105 | -1.89 | 0.42 | -1.47 | 0.76 | -0.71 |
| 2b1i | GLY128 | -0.17 | 0.02 | -0.15 | -0.28 | -0.43 |
| 2b1i | GLY129 | 0.48 | -0.17 | 0.31 | -1.34 | -1.03 |
| 2b1i | LEU132 | -0.20 | -0.10 | -0.3 | -0.13 | -0.43 |
