Binding information for 2p1c_ligand_5_77.mol2(FDBF00072)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p1c_ligand_5_77.mol2 | 2p1c | 1 | -6.07 | CCCC[NH+](C)C | 7 |
Structure and binding mode of 2p1c_ligand_5_77.mol2(FDBF00072)
Important binding residues for 2p1c_ligand_5_77.mol2(FDBF00072)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2p1c | LEU100 | -0.45 | -0.01 | -0.46 | -0.06 | -0.52 |
| 2p1c | ASP103 | -0.67 | -27.86 | -28.53 | 27.81 | -0.72 |
| 2p1c | ASP107 | -0.05 | -34.11 | -34.16 | 33.54 | -0.62 |
| 2p1c | THR213 | -0.61 | -2.68 | -3.29 | 1.12 | -2.17 |
| 2p1c | TYR216 | -0.88 | 16.62 | 15.74 | -16.15 | -0.41 |
| 2p1c | GLN252 | -0.47 | -22.67 | -23.14 | 22.83 | -0.31 |
