Binding information for 2v12_ligand_4_2730.mol2(FDBF00036)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2v12_ligand_4_2730.mol2 | 2v12 | 1 | -6.48 | C(C)(C)[C@H](CC[NH3+])C | 8 |
Structure and binding mode of 2v12_ligand_4_2730.mol2(FDBF00036)
Important binding residues for 2v12_ligand_4_2730.mol2(FDBF00036)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2v12 | VAL36 | -0.65 | 0.42 | -0.23 | -0.44 | -0.66 |
| 2v12 | ASP38 | -1.18 | -41.89 | -43.07 | 41.32 | -1.75 |
| 2v12 | TYR83 | -1.70 | 2.55 | 0.85 | -2.01 | -1.16 |
| 2v12 | SER84 | -0.37 | 0.47 | 0.1 | -0.44 | -0.34 |
| 2v12 | VAL127 | -0.59 | 1.00 | 0.41 | -1.02 | -0.61 |
| 2v12 | ASP226 | -0.07 | -30.91 | -30.98 | 26.31 | -4.66 |
| 2v12 | GLY228 | 1.28 | -8.44 | -7.16 | 5.44 | -1.71 |
| 2v12 | ALA229 | -0.49 | -0.28 | -0.77 | 0.03 | -0.74 |
