Binding information for 4jin_ligand_frag_2.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jin_ligand_frag_2.mol2 | 4jin | 1 | -6.80 | c1ccccc1 | 6 |
Structure and binding mode of 4jin_ligand_frag_2.mol2(FDBF00005)
Important binding residues for 4jin_ligand_frag_2.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jin | VAL63 | -0.35 | -0.05 | -0.4 | -0.06 | -0.46 |
| 4jin | ALA78 | -0.80 | -0.17 | -0.97 | 0.03 | -0.95 |
| 4jin | PRO135 | -0.44 | 0.10 | -0.34 | -0.01 | -0.36 |
| 4jin | MET147 | -0.59 | -0.12 | -0.71 | 0.26 | -0.45 |
| 4jin | PHE149 | -1.18 | 0.02 | -1.16 | 0.58 | -0.58 |
| 4jin | PRO156 | -0.29 | 0.00 | -0.29 | -0.03 | -0.32 |
| 4jin | MET203 | -0.56 | 0.61 | 0.05 | -0.38 | -0.33 |
| 4jin | ILE211 | -0.82 | -0.27 | -1.09 | 0.28 | -0.81 |
