Binding information for 2pql_ligand_1_1.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pql_ligand_1_1.mol2 | 2pql | 1 | -7.75 | C[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2 | 10 |
Structure and binding mode of 2pql_ligand_1_1.mol2(FDBF00010)
Important binding residues for 2pql_ligand_1_1.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pql | ILE21 | -1.50 | -1.08 | -2.58 | 0.98 | -1.60 |
| 2pql | ARG22 | -2.82 | -1.00 | -3.82 | 0.26 | -3.55 |
| 2pql | TYR24 | -1.60 | 0.01 | -1.59 | 0.55 | -1.04 |
| 2pql | ILE36 | -0.45 | 0.11 | -0.34 | -0.11 | -0.45 |
| 2pql | VAL39 | -0.42 | -0.10 | -0.52 | -0.18 | -0.71 |
| 2pql | PHE110 | -1.68 | -0.43 | -2.11 | 0.77 | -1.34 |
