Binding information for 1mj7_ligand_3_0.mol2(FDBF00143)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mj7_ligand_3_0.mol2 | 1mj7 | 1 | -7.34 | N(C=O)CCc1ccccc1 | 11 |
Structure and binding mode of 1mj7_ligand_3_0.mol2(FDBF00143)
Important binding residues for 1mj7_ligand_3_0.mol2(FDBF00143)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mj7 | MET89 | -1.08 | 0.76 | -0.32 | -0.30 | -0.62 |
| 1mj7 | TRP33 | -0.92 | 0.33 | -0.59 | -0.21 | -0.79 |
| 1mj7 | ASN35 | -1.31 | -2.44 | -3.75 | 1.05 | -2.71 |
| 1mj7 | VAL37 | -0.41 | 0.04 | -0.37 | -0.08 | -0.45 |
| 1mj7 | ASN50 | -0.28 | -3.32 | -3.6 | 1.21 | -2.39 |
| 1mj7 | VAL93 | -0.99 | 0.35 | -0.64 | -0.52 | -1.15 |
| 1mj7 | PRO101 | -0.70 | -0.15 | -0.85 | 0.07 | -0.78 |
