Binding information for 3b7i_ligand_2_1.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b7i_ligand_2_1.mol2 | 3b7i | 1 | -6.30 | C(C)(C)CC[NH3+] | 6 |
Structure and binding mode of 3b7i_ligand_2_1.mol2(FDBF00030)
Important binding residues for 3b7i_ligand_2_1.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b7i | HIS97 | -0.19 | -15.01 | -15.2 | 14.82 | -0.38 |
| 3b7i | ASP117 | -0.41 | -41.71 | -42.12 | 29.19 | -12.93 |
| 3b7i | ASP118 | -0.08 | -40.98 | -41.06 | 39.35 | -1.71 |
| 3b7i | GLU151 | -0.29 | -13.77 | -14.06 | 13.01 | -1.06 |
| 3b7i | GLU152 | -0.14 | -27.60 | -27.74 | 24.14 | -3.60 |
| 3b7i | ASP179 | -1.02 | -44.79 | -45.81 | 31.44 | -14.37 |
| 3b7i | MET180 | -0.46 | -26.90 | -27.36 | 22.95 | -4.41 |
| 3b7i | CYS223 | -0.50 | 0.05 | -0.45 | 0.05 | -0.40 |
| 3b7i | ALA228 | -0.58 | 0.61 | 0.03 | -0.42 | -0.39 |
| 3b7i | ASP229 | -0.04 | -17.59 | -17.63 | 17.07 | -0.56 |
| 3b7i | MET242 | -0.33 | -15.16 | -15.49 | 15.02 | -0.47 |
| 3b7i | TYR251 | -0.59 | -18.61 | -19.2 | 18.64 | -0.56 |
| 3b7i | HIS256 | -0.17 | -14.54 | -14.71 | 14.27 | -0.44 |
| 3b7i | ASP260 | -0.01 | -31.44 | -31.45 | 31.00 | -0.45 |
