Binding information for 1jq3_ligand_1_0.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jq3_ligand_1_0.mol2 | 1jq3 | 1 | -5.77 | CC[NH3+] | 3 |
Structure and binding mode of 1jq3_ligand_1_0.mol2(FDBF00040)
Important binding residues for 1jq3_ligand_1_0.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jq3 | PHE60 | -0.11 | -17.41 | -17.52 | 17.17 | -0.36 |
| 1jq3 | MET67 | -0.98 | -3.50 | -4.48 | 3.27 | -1.21 |
| 1jq3 | THR68 | -0.49 | 0.79 | 0.3 | -0.78 | -0.47 |
| 1jq3 | GLU73 | -0.06 | -39.33 | -39.39 | 39.01 | -0.37 |
| 1jq3 | ASP101 | 1.34 | -51.70 | -50.36 | 41.77 | -8.59 |
| 1jq3 | ASP170 | -0.18 | -55.31 | -55.49 | 47.68 | -7.81 |
| 1jq3 | GLU204 | -0.04 | -33.49 | -33.53 | 33.21 | -0.32 |
| 1jq3 | TYR239 | -0.39 | -0.27 | -0.66 | 0.34 | -0.32 |
