Binding information for 1j37_ligand_1_0.mol2(FDBF03082)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1j37_ligand_1_0.mol2 | 1j37 | 0.580645 | -6.86 | C(C)C(=O)N1[C@H](C(=O)O)CC=C1 | 12 |
Structure and binding mode of 1j37_ligand_1_0.mol2(FDBF03082)
Important binding residues for 1j37_ligand_1_0.mol2(FDBF03082)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1j37 | GLN265 | -0.60 | -23.31 | -23.91 | 21.86 | -2.05 |
| 1j37 | HIS337 | -0.93 | -10.45 | -11.38 | 8.14 | -3.24 |
| 1j37 | HIS367 | -1.02 | -13.21 | -14.23 | 13.17 | -1.06 |
| 1j37 | GLU395 | -0.35 | 32.01 | 31.66 | -33.15 | -1.49 |
| 1j37 | LYS495 | 0.07 | -67.34 | -67.27 | 62.29 | -4.98 |
| 1j37 | HIS497 | -0.57 | 10.50 | 9.93 | -11.92 | -1.98 |
| 1j37 | ARG506 | -0.09 | -31.22 | -31.31 | 30.74 | -0.57 |
| 1j37 | TYR507 | -2.39 | 13.25 | 10.86 | -11.25 | -0.39 |
