Binding information for 3d91_ligand_6_7301.mol2(FDBF00351)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_6_7301.mol2 | 3d91 | 1 | -6.54 | C[C@H](NC(=O)C)C(=O)NCC | 11 |
Structure and binding mode of 3d91_ligand_6_7301.mol2(FDBF00351)
Important binding residues for 3d91_ligand_6_7301.mol2(FDBF00351)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | GLY40 | -0.12 | 0.28 | 0.16 | -0.49 | -0.34 |
| 3d91 | TYR83 | -1.05 | -0.92 | -1.97 | 0.62 | -1.34 |
| 3d91 | SER84 | -1.04 | -1.51 | -2.55 | 1.73 | -0.83 |
| 3d91 | THR85 | -0.82 | -5.31 | -6.13 | 3.28 | -2.85 |
| 3d91 | GLY228 | -1.01 | -1.44 | -2.45 | 1.87 | -0.58 |
| 3d91 | ALA229 | -1.22 | -1.94 | -3.16 | 0.98 | -2.18 |
| 3d91 | SER230 | -0.74 | -1.70 | -2.44 | 1.15 | -1.29 |
| 3d91 | MET303 | -0.54 | 0.03 | -0.51 | 0.06 | -0.45 |
