Binding information for 2piy_ligand_2_52.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2piy_ligand_2_52.mol2 | 2piy | 0.766667 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
Structure and binding mode of 2piy_ligand_2_52.mol2(FDBF00737)
Important binding residues for 2piy_ligand_2_52.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2piy | HIS69 | 0.36 | 11.64 | 12 | -13.14 | -1.14 |
| 2piy | GLU72 | -0.11 | 34.80 | 34.69 | -35.43 | -0.73 |
| 2piy | ARG127 | -0.72 | -22.87 | -23.59 | 20.17 | -3.42 |
| 2piy | ASN144 | -0.70 | -9.04 | -9.74 | 5.16 | -4.58 |
| 2piy | ARG145 | 1.27 | -54.51 | -53.24 | 43.01 | -10.23 |
| 2piy | HIS196 | -0.58 | -0.12 | -0.7 | -0.29 | -0.99 |
| 2piy | LEU203 | -0.74 | -15.04 | -15.78 | 14.97 | -0.80 |
| 2piy | GLY243 | -0.34 | 0.06 | -0.28 | -0.05 | -0.33 |
| 2piy | ILE247 | -0.95 | -1.21 | -2.16 | 0.95 | -1.21 |
| 2piy | ALA250 | -0.77 | 0.13 | -0.64 | -0.01 | -0.65 |
| 2piy | THR268 | -0.49 | -0.08 | -0.57 | 0.08 | -0.48 |
