Binding information for 2jkm_ligand_2_13.mol2(FDBF04039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jkm_ligand_2_13.mol2 | 2jkm | 1 | -7.21 | c1ccccc1Nc1ncncc1Cl | 14 |
Structure and binding mode of 2jkm_ligand_2_13.mol2(FDBF04039)
Important binding residues for 2jkm_ligand_2_13.mol2(FDBF04039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jkm | ILE428 | -1.17 | -0.56 | -1.73 | 0.84 | -0.89 |
| 2jkm | GLY429 | -0.54 | 0.24 | -0.3 | -0.04 | -0.34 |
| 2jkm | VAL436 | -1.46 | -0.28 | -1.74 | -0.17 | -1.91 |
| 2jkm | ALA452 | -1.04 | -0.16 | -1.2 | 0.08 | -1.12 |
| 2jkm | LEU501 | -1.12 | -1.03 | -2.15 | 0.41 | -1.75 |
| 2jkm | CYS502 | -0.40 | -2.46 | -2.86 | 1.22 | -1.64 |
| 2jkm | LEU553 | -1.60 | -0.13 | -1.73 | 0.00 | -1.73 |
