Binding information for 2cgu_ligand_1_2.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cgu_ligand_1_2.mol2 | 2cgu | 0.488636 | -8.23 | Oc1cc2c(c3c(cccc3)/C/2=N/O)cc1 | 16 |
Structure and binding mode of 2cgu_ligand_1_2.mol2(FDBF02114)
Important binding residues for 2cgu_ligand_1_2.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cgu | LEU15 | -2.53 | -1.06 | -3.59 | 1.17 | -2.42 |
| 2cgu | GLY16 | -0.55 | 0.26 | -0.29 | -0.09 | -0.38 |
| 2cgu | VAL23 | -1.25 | -0.38 | -1.63 | -0.19 | -1.82 |
| 2cgu | ALA36 | -0.71 | -0.29 | -1 | 0.16 | -0.85 |
| 2cgu | LEU84 | -0.36 | 0.03 | -0.33 | -0.01 | -0.34 |
| 2cgu | GLU85 | 0.59 | -5.73 | -5.14 | 2.92 | -2.23 |
| 2cgu | TYR86 | -1.63 | -0.91 | -2.54 | 1.00 | -1.54 |
| 2cgu | CYS87 | -0.73 | -1.71 | -2.44 | 1.80 | -0.65 |
| 2cgu | GLY90 | -0.72 | -0.30 | -1.02 | -0.02 | -1.04 |
| 2cgu | LEU137 | -1.60 | -1.00 | -2.6 | 0.94 | -1.66 |
