Binding information for 2c1b_ligand_frag_6.mol2(FDBF00789)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1b_ligand_frag_6.mol2 | 2c1b | 1 | -7.39 | c1cccc2cnccc12 | 10 |
Structure and binding mode of 2c1b_ligand_frag_6.mol2(FDBF00789)
Important binding residues for 2c1b_ligand_frag_6.mol2(FDBF00789)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1b | LEU49 | -0.94 | -0.16 | -1.1 | 0.23 | -0.87 |
| 2c1b | VAL57 | -0.84 | -0.18 | -1.02 | -0.13 | -1.15 |
| 2c1b | ALA70 | -0.96 | -0.28 | -1.24 | 0.14 | -1.09 |
| 2c1b | MET120 | -0.84 | -0.03 | -0.87 | 0.12 | -0.76 |
| 2c1b | TYR122 | -1.21 | -1.51 | -2.72 | 0.51 | -2.21 |
| 2c1b | VAL123 | -0.55 | -2.42 | -2.97 | 0.76 | -2.21 |
| 2c1b | LEU173 | -1.38 | -0.22 | -1.6 | -0.03 | -1.63 |
| 2c1b | THR183 | -0.92 | 0.04 | -0.88 | 0.54 | -0.34 |
| 2c1b | PHE327 | -0.44 | 0.15 | -0.29 | -0.09 | -0.38 |
