Binding information for 3h06_ligand_2_6.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h06_ligand_2_6.mol2 | 3h06 | 0.647727 | -5.96 | C1(=O)[N+](C=CC(=O)[N+]1C)C | 10 |
Structure and binding mode of 3h06_ligand_2_6.mol2(FDBF04262)
Important binding residues for 3h06_ligand_2_6.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h06 | ILE11 | -0.08 | -34.16 | -34.24 | 33.81 | -0.43 |
| 3h06 | TYR16 | -0.68 | -34.64 | -35.32 | 32.90 | -2.42 |
| 3h06 | TYR61 | -1.75 | -2.44 | -4.19 | 0.34 | -3.85 |
| 3h06 | PRO89 | 0.40 | -6.50 | -6.1 | 5.78 | -0.32 |
| 3h06 | THR91 | -0.18 | -1.59 | -1.77 | 1.29 | -0.49 |
| 3h06 | MET107 | -0.03 | -30.60 | -30.63 | 30.26 | -0.37 |
| 3h06 | GLU193 | -0.26 | -39.55 | -39.81 | 39.26 | -0.55 |
| 3h06 | MET196 | -1.01 | 0.08 | -0.93 | -0.14 | -1.07 |
| 3h06 | ASN197 | -0.03 | -27.79 | -27.82 | 27.44 | -0.38 |
| 3h06 | TYR220 | -0.96 | -1.20 | -2.16 | -0.58 | -2.74 |
| 3h06 | GLY221 | -0.01 | -28.82 | -28.83 | 28.49 | -0.34 |
