Binding information for 3h06_ligand_1_4.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h06_ligand_1_4.mol2 | 3h06 | 0.655172 | -5.87 | C1(=O)[N+](C=CC(=O)[NH+]1)C | 9 |
Structure and binding mode of 3h06_ligand_1_4.mol2(FDBF04262)
Important binding residues for 3h06_ligand_1_4.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h06 | ILE11 | -0.08 | -34.46 | -34.54 | 34.10 | -0.44 |
| 3h06 | GLU13 | -1.45 | -22.40 | -23.85 | 23.26 | -0.58 |
| 3h06 | TYR16 | -0.66 | -35.00 | -35.66 | 33.23 | -2.43 |
| 3h06 | TYR61 | -1.71 | -2.61 | -4.32 | 0.46 | -3.87 |
| 3h06 | PRO89 | 0.43 | -6.69 | -6.26 | 5.92 | -0.34 |
| 3h06 | THR91 | -0.18 | -1.63 | -1.81 | 1.32 | -0.49 |
| 3h06 | MET107 | -0.03 | -30.90 | -30.93 | 30.55 | -0.37 |
| 3h06 | GLU193 | -0.21 | -39.56 | -39.77 | 39.27 | -0.51 |
| 3h06 | MET196 | -0.75 | 0.18 | -0.57 | -0.24 | -0.82 |
| 3h06 | ASN197 | -0.02 | -27.62 | -27.64 | 27.26 | -0.39 |
| 3h06 | TYR220 | -0.94 | -1.34 | -2.28 | -0.50 | -2.78 |
| 3h06 | GLY221 | -0.01 | -29.16 | -29.17 | 28.82 | -0.35 |
