Binding information for 3ccb_ligand.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ccb_ligand.mol2 | 3ccb | 0.483871 | -7.51 | [NH3+]Cc1ccccc1c1ccccc1 | 15 |
Structure and binding mode of 3ccb_ligand.mol2(FDBF02114)
Important binding residues for 3ccb_ligand.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ccb | VAL202 | -0.02 | -17.98 | -18 | 17.66 | -0.34 |
| 3ccb | GLU205 | -0.17 | -21.47 | -21.64 | 18.95 | -2.69 |
| 3ccb | GLU206 | 2.01 | -53.47 | -51.46 | 47.37 | -4.09 |
| 3ccb | SER630 | -0.87 | 1.20 | 0.33 | -1.27 | -0.94 |
| 3ccb | TYR631 | -0.91 | 1.22 | 0.31 | -1.16 | -0.85 |
| 3ccb | TYR662 | -0.88 | 13.08 | 12.2 | -14.26 | -2.06 |
| 3ccb | TYR666 | -1.75 | 23.08 | 21.33 | -22.11 | -0.78 |
