Binding information for 1jq3_ligand_5_367.mol2(FDBF00137)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jq3_ligand_5_367.mol2 | 1jq3 | 0.384615 | -6.29 | C(CCCS)C | 6 |
Structure and binding mode of 1jq3_ligand_5_367.mol2(FDBF00137)
Important binding residues for 1jq3_ligand_5_367.mol2(FDBF00137)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jq3 | MET67 | -1.54 | 0.03 | -1.51 | 0.50 | -1.01 |
| 1jq3 | GLY98 | -0.09 | -0.27 | -0.36 | -0.02 | -0.38 |
| 1jq3 | GLY99 | -0.39 | -0.10 | -0.49 | -0.28 | -0.77 |
| 1jq3 | THR172 | -1.16 | -0.01 | -1.17 | 0.28 | -0.88 |
