Binding information for 2vuk_ligand_frag_0.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vuk_ligand_frag_0.mol2 | 2vuk | 1 | -7.70 | C1CCC[C@H]2[C@H]3CCCC[C@H]3[NH2+][C@@H]12 | 13 |
Structure and binding mode of 2vuk_ligand_frag_0.mol2(FDBF00010)
Important binding residues for 2vuk_ligand_frag_0.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vuk | TRP146 | -0.95 | -0.35 | -1.3 | 0.46 | -0.83 |
| 2vuk | VAL147 | -1.32 | -0.16 | -1.48 | 0.31 | -1.17 |
| 2vuk | THR150 | -0.61 | -0.58 | -1.19 | 0.44 | -0.75 |
| 2vuk | PRO151 | -1.35 | -0.31 | -1.66 | 0.57 | -1.09 |
| 2vuk | CYS220 | -0.67 | -0.34 | -1.01 | 0.56 | -0.45 |
| 2vuk | GLU221 | -0.91 | -0.73 | -1.64 | 1.11 | -0.53 |
| 2vuk | PRO222 | -1.47 | -0.94 | -2.41 | 0.26 | -2.15 |
| 2vuk | PRO223 | -1.70 | 0.65 | -1.05 | -0.18 | -1.24 |
| 2vuk | CYS229 | -0.70 | 0.12 | -0.58 | -0.49 | -1.07 |
