Binding information for 3b3c_ligand_2_1.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b3c_ligand_2_1.mol2 | 3b3c | 1 | -6.38 | C(C[NH3+])C(C)C | 6 |
Structure and binding mode of 3b3c_ligand_2_1.mol2(FDBF00030)
Important binding residues for 3b3c_ligand_2_1.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b3c | HIS97 | -0.20 | -14.99 | -15.19 | 14.88 | -0.31 |
| 3b3c | ASP117 | -0.57 | -37.12 | -37.69 | 26.39 | -11.30 |
| 3b3c | ASP118 | -0.09 | -41.11 | -41.2 | 38.93 | -2.26 |
| 3b3c | GLU151 | -0.27 | -13.38 | -13.65 | 12.34 | -1.31 |
| 3b3c | GLU152 | -0.15 | -26.93 | -27.08 | 23.00 | -4.08 |
| 3b3c | ASP179 | -0.44 | -50.83 | -51.27 | 31.09 | -20.18 |
| 3b3c | ALA180 | -0.23 | -22.81 | -23.04 | 21.68 | -1.37 |
| 3b3c | CYS223 | -0.46 | -15.33 | -15.79 | 15.45 | -0.34 |
| 3b3c | CYS227 | -1.38 | -2.60 | -3.98 | 3.12 | -0.86 |
| 3b3c | SER228 | -0.56 | 1.61 | 1.05 | -2.19 | -1.14 |
| 3b3c | ASP229 | -0.04 | -17.57 | -17.61 | 17.05 | -0.55 |
| 3b3c | MET242 | -0.39 | -15.45 | -15.84 | 15.26 | -0.57 |
| 3b3c | PHE244 | -1.00 | 18.88 | 17.88 | -18.30 | -0.42 |
| 3b3c | TYR251 | -1.50 | 13.31 | 11.81 | -17.29 | -5.48 |
| 3b3c | ASP260 | -0.01 | -30.78 | -30.79 | 30.32 | -0.48 |
