Binding information for 4yes_ligand_1_3.mol2(FDBF03644)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yes_ligand_1_3.mol2 | 4yes | 1 | -6.82 | C([NH3+])c1ccc(cc1)Cl | 9 |
Structure and binding mode of 4yes_ligand_1_3.mol2(FDBF03644)
Important binding residues for 4yes_ligand_1_3.mol2(FDBF03644)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yes | GLU509 | -0.08 | -39.54 | -39.62 | 39.25 | -0.36 |
| 4yes | ALA563 | -1.22 | -1.11 | -2.33 | 1.29 | -1.03 |
| 4yes | CYS564 | -1.32 | 0.69 | -0.63 | 0.31 | -0.32 |
| 4yes | GLU565 | -0.59 | -20.42 | -21.01 | 20.03 | -0.98 |
| 4yes | ASP567 | -0.20 | -16.69 | -16.89 | 16.55 | -0.34 |
| 4yes | VAL588 | -0.55 | 0.87 | 0.32 | -0.74 | -0.42 |
| 4yes | SER589 | -0.82 | -1.50 | -2.32 | 1.63 | -0.70 |
| 4yes | TRP590 | -1.81 | 1.42 | -0.39 | -0.86 | -1.24 |
| 4yes | GLY591 | -1.35 | -3.54 | -4.89 | 3.54 | -1.35 |
| 4yes | GLY593 | -0.27 | -7.38 | -7.65 | 5.57 | -2.07 |
| 4yes | CYS594 | -0.55 | -3.11 | -3.66 | 2.05 | -1.61 |
| 4yes | GLY601 | -0.61 | 1.47 | 0.86 | -1.43 | -0.57 |
| 4yes | PHE602 | -0.64 | -0.87 | -1.51 | 0.94 | -0.57 |
| 4yes | TYR603 | -0.66 | -0.05 | -0.71 | 0.28 | -0.43 |
