Binding information for 4lrh_ligand_3_15.mol2(FDBF00050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lrh_ligand_3_15.mol2 | 4lrh | 1 | -7.02 | N(c1ccc(cc1)C(=O)N)C | 11 |
Structure and binding mode of 4lrh_ligand_3_15.mol2(FDBF00050)
Important binding residues for 4lrh_ligand_3_15.mol2(FDBF00050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lrh | TYR60 | -1.39 | 0.22 | -1.17 | 0.16 | -1.01 |
| 4lrh | PHE62 | -0.93 | -0.29 | -1.22 | 0.47 | -0.75 |
| 4lrh | TRP102 | -1.23 | 0.17 | -1.06 | 0.43 | -0.63 |
| 4lrh | HIS135 | -0.40 | -3.02 | -3.42 | 2.65 | -0.76 |
| 4lrh | TRP140 | -1.54 | 2.91 | 1.37 | -1.76 | -0.39 |
| 4lrh | TRP171 | -0.65 | -0.79 | -1.44 | 0.92 | -0.52 |
