Binding information for 2g1q_ligand.mol2(FDBF07493)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1q_ligand.mol2 | 2g1q | 0.490798 | -9.24 | c1(cc(c(cc1)F)C1=NN([C@@](C1)(c1ccccc1)CCC[NH3+])C(=O)NCC)F | 29 |
Structure and binding mode of 2g1q_ligand.mol2(FDBF07493)
Important binding residues for 2g1q_ligand.mol2(FDBF07493)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g1q | GLU116 | -3.23 | -37.53 | -40.76 | 38.86 | -1.90 |
| 2g1q | GLY117 | -0.58 | -10.78 | -11.36 | 7.23 | -4.13 |
| 2g1q | GLU118 | -1.35 | -24.43 | -25.78 | 24.84 | -0.94 |
| 2g1q | ARG119 | -2.22 | 10.26 | 8.04 | -10.82 | -2.78 |
| 2g1q | TRP127 | -0.84 | -1.40 | -2.24 | 1.86 | -0.38 |
| 2g1q | ALA133 | -0.74 | 0.97 | 0.23 | -1.04 | -0.81 |
| 2g1q | ILE136 | -0.49 | 1.13 | 0.64 | -1.19 | -0.54 |
| 2g1q | PRO137 | -1.71 | 0.75 | -0.96 | -0.69 | -1.65 |
| 2g1q | LEU160 | -0.45 | -11.65 | -12.1 | 11.62 | -0.48 |
| 2g1q | GLU162 | -0.07 | -26.19 | -26.26 | 25.93 | -0.33 |
| 2g1q | TYR211 | -1.97 | -0.58 | -2.55 | 1.41 | -1.14 |
| 2g1q | LEU214 | -3.44 | -0.99 | -4.43 | 1.14 | -3.29 |
| 2g1q | GLU215 | -1.12 | -13.97 | -15.09 | 14.46 | -0.63 |
| 2g1q | GLY217 | -0.34 | 0.38 | 0.04 | -0.41 | -0.37 |
| 2g1q | ALA218 | -1.27 | 0.74 | -0.53 | -0.89 | -1.43 |
| 2g1q | ARG221 | -1.17 | 24.10 | 22.93 | -23.41 | -0.48 |
| 2g1q | PHE239 | -0.73 | -12.19 | -12.92 | 12.42 | -0.50 |
| 2g1q | ASP265 | -0.04 | -33.23 | -33.27 | 32.94 | -0.33 |
