Binding information for 2pgz_ligand_frag_1.mol2(FDBF01693)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pgz_ligand_frag_1.mol2 | 2pgz | 0.821429 | -7.02 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
Structure and binding mode of 2pgz_ligand_frag_1.mol2(FDBF01693)
Important binding residues for 2pgz_ligand_frag_1.mol2(FDBF01693)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pgz | TYR93 | -1.64 | -0.58 | -2.22 | 1.09 | -1.12 |
| 2pgz | SER146 | -0.38 | -4.74 | -5.12 | 4.77 | -0.34 |
| 2pgz | TRP147 | -3.14 | -7.59 | -10.73 | 8.39 | -2.34 |
| 2pgz | VAL148 | -0.24 | -0.36 | -0.6 | 0.22 | -0.39 |
| 2pgz | TYR188 | -2.21 | -1.36 | -3.57 | 1.65 | -1.93 |
| 2pgz | CYS190 | -0.82 | -0.45 | -1.27 | 0.29 | -0.98 |
| 2pgz | TYR195 | -1.82 | -1.34 | -3.16 | 1.08 | -2.09 |
| 2pgz | TYR55 | -1.41 | 0.31 | -1.1 | 0.38 | -0.72 |
| 2pgz | ILE118 | -0.85 | -0.62 | -1.47 | 0.63 | -0.85 |
