Binding information for 4pmm_ligand_2_10.mol2(FDBF03217)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pmm_ligand_2_10.mol2 | 4pmm | 0.727273 | -7.49 | [n+]1(c[nH]c(c1)C)c1ccccc1OC | 14 |
Structure and binding mode of 4pmm_ligand_2_10.mol2(FDBF03217)
Important binding residues for 4pmm_ligand_2_10.mol2(FDBF03217)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pmm | LEU516 | -0.99 | -0.00 | -0.99 | 0.41 | -0.58 |
| 4pmm | VAL524 | -1.16 | -0.14 | -1.3 | -0.21 | -1.51 |
| 4pmm | ALA542 | -0.95 | -0.26 | -1.21 | 0.15 | -1.07 |
| 4pmm | VAL573 | -0.30 | -0.03 | -0.33 | -0.04 | -0.36 |
| 4pmm | PHE589 | -0.94 | 0.08 | -0.86 | -0.04 | -0.90 |
| 4pmm | GLU590 | -0.51 | -0.87 | -1.38 | 1.04 | -0.34 |
| 4pmm | TYR591 | -1.44 | -1.91 | -3.35 | 1.11 | -2.24 |
| 4pmm | MET592 | -0.50 | -1.88 | -2.38 | 1.02 | -1.36 |
| 4pmm | GLY595 | -0.47 | -0.12 | -0.59 | -0.05 | -0.65 |
| 4pmm | LEU657 | -2.10 | -0.36 | -2.46 | 0.13 | -2.33 |
| 4pmm | PHE669 | -1.78 | 0.12 | -1.66 | 0.30 | -1.36 |
