Binding information for 1jq3_ligand_2_0.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jq3_ligand_2_0.mol2 | 1jq3 | 1 | -5.93 | C(C[NH3+])C | 4 |
Structure and binding mode of 1jq3_ligand_2_0.mol2(FDBF00025)
Important binding residues for 1jq3_ligand_2_0.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jq3 | PHE60 | -0.15 | -17.38 | -17.53 | 17.16 | -0.37 |
| 1jq3 | MET67 | -1.17 | -3.47 | -4.64 | 3.27 | -1.37 |
| 1jq3 | THR68 | -0.53 | 0.79 | 0.26 | -0.77 | -0.51 |
| 1jq3 | GLU73 | -0.06 | -39.27 | -39.33 | 38.95 | -0.38 |
| 1jq3 | ASP101 | 1.18 | -51.60 | -50.42 | 41.37 | -9.05 |
| 1jq3 | ASP170 | -0.56 | -55.06 | -55.62 | 48.21 | -7.41 |
| 1jq3 | TYR239 | -0.45 | -0.25 | -0.7 | 0.35 | -0.35 |
