Binding information for 2c1q_ligand_3_0.mol2(FDBF01019)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1q_ligand_3_0.mol2 | 2c1q | 0.9375 | -6.73 | CCCCC(=O)O | 7 |
Structure and binding mode of 2c1q_ligand_3_0.mol2(FDBF01019)
Important binding residues for 2c1q_ligand_3_0.mol2(FDBF01019)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1q | THR35 | -0.62 | -1.75 | -2.37 | 1.73 | -0.63 |
| 2c1q | THR38 | -1.29 | -0.69 | -1.98 | 0.78 | -1.20 |
| 2c1q | ALA39 | -0.19 | -7.85 | -8.04 | 4.31 | -3.73 |
| 2c1q | THR40 | -0.65 | -3.21 | -3.86 | 2.88 | -0.98 |
| 2c1q | ILE44 | -0.12 | -18.86 | -18.98 | 18.57 | -0.41 |
| 2c1q | TRP71 | -2.16 | -0.45 | -2.61 | 1.42 | -1.19 |
| 2c1q | PHE73 | -0.78 | -0.68 | -1.46 | 0.83 | -0.62 |
| 2c1q | ALA74 | -0.54 | -1.66 | -2.2 | 1.49 | -0.72 |
| 2c1q | SER76 | 0.65 | -11.78 | -11.13 | 9.96 | -1.17 |
| 2c1q | LEU100 | -1.21 | -1.65 | -2.86 | 1.23 | -1.63 |
| 2c1q | ARG115 | -0.07 | -38.05 | -38.12 | 37.78 | -0.34 |
