Binding information for 4pmm_ligand_1_1.mol2(FDBF03218)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pmm_ligand_1_1.mol2 | 4pmm | 0.756757 | -7.55 | [n+]1(c[nH]c(c1)C)c1ccccc1 | 12 |
Structure and binding mode of 4pmm_ligand_1_1.mol2(FDBF03218)
Important binding residues for 4pmm_ligand_1_1.mol2(FDBF03218)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pmm | LEU516 | -0.92 | 0.25 | -0.67 | 0.09 | -0.59 |
| 4pmm | VAL524 | -1.00 | -0.14 | -1.14 | -0.19 | -1.33 |
| 4pmm | ALA542 | -0.93 | -0.24 | -1.17 | 0.11 | -1.06 |
| 4pmm | VAL573 | -0.29 | -0.01 | -0.3 | -0.05 | -0.35 |
| 4pmm | PHE589 | -0.93 | 0.07 | -0.86 | -0.04 | -0.90 |
| 4pmm | GLU590 | -0.49 | -1.11 | -1.6 | 1.26 | -0.34 |
| 4pmm | TYR591 | -1.41 | -1.74 | -3.15 | 1.00 | -2.15 |
| 4pmm | MET592 | -0.53 | -1.91 | -2.44 | 1.07 | -1.37 |
| 4pmm | GLY595 | -0.43 | 0.00 | -0.43 | -0.12 | -0.55 |
| 4pmm | LEU657 | -1.81 | -0.23 | -2.04 | 0.06 | -1.99 |
| 4pmm | PHE669 | -1.29 | 0.10 | -1.19 | 0.34 | -0.85 |
