Binding information for 1jq3_ligand_5_345.mol2(FDBF01022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jq3_ligand_5_345.mol2 | 1jq3 | 0.923077 | -6.01 | CCCCSC | 6 |
Structure and binding mode of 1jq3_ligand_5_345.mol2(FDBF01022)
Important binding residues for 1jq3_ligand_5_345.mol2(FDBF01022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jq3 | MET67 | -1.67 | -0.05 | -1.72 | 0.53 | -1.20 |
| 1jq3 | GLY98 | -0.21 | 0.11 | -0.1 | -0.23 | -0.34 |
| 1jq3 | GLY99 | -0.58 | -0.22 | -0.8 | -0.25 | -1.05 |
| 1jq3 | THR172 | -1.17 | -0.23 | -1.4 | 0.50 | -0.90 |
