Binding information for 2pgz_ligand_1_1.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pgz_ligand_1_1.mol2 | 2pgz | 0.861111 | -8.50 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC(=O)c1ccccc1)C | 18 |
Structure and binding mode of 2pgz_ligand_1_1.mol2(FDBF00505)
Important binding residues for 2pgz_ligand_1_1.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pgz | TYR93 | -1.64 | -0.54 | -2.18 | 1.07 | -1.11 |
| 2pgz | SER146 | -0.38 | -4.66 | -5.04 | 4.71 | -0.33 |
| 2pgz | TRP147 | -3.19 | -7.44 | -10.63 | 8.31 | -2.32 |
| 2pgz | VAL148 | -0.25 | -0.39 | -0.64 | 0.25 | -0.40 |
| 2pgz | TYR188 | -2.28 | -1.28 | -3.56 | 1.61 | -1.95 |
| 2pgz | CYS190 | -2.01 | -0.56 | -2.57 | 0.88 | -1.69 |
| 2pgz | CYS191 | -0.86 | 0.38 | -0.48 | 0.00 | -0.48 |
| 2pgz | TYR195 | -1.89 | -1.41 | -3.3 | 1.24 | -2.07 |
| 2pgz | TYR55 | -1.58 | 0.00 | -1.58 | 0.72 | -0.86 |
| 2pgz | GLN57 | -1.16 | 0.02 | -1.14 | 0.60 | -0.54 |
| 2pgz | ILE118 | -1.90 | -0.67 | -2.57 | 0.63 | -1.94 |
