Binding information for 1xpc_ligand_2_14.mol2(FDBF01101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xpc_ligand_2_14.mol2 | 1xpc | 1 | -6.56 | CC(C)[NH+]1CCCC1 | 8 |
Structure and binding mode of 1xpc_ligand_2_14.mol2(FDBF01101)
Important binding residues for 1xpc_ligand_2_14.mol2(FDBF01101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xpc | ALA350 | -0.92 | 1.00 | 0.08 | -0.52 | -0.45 |
| 1xpc | LEU354 | -0.54 | 1.71 | 1.17 | -1.71 | -0.55 |
| 1xpc | TRP383 | -1.82 | 15.55 | 13.73 | -15.10 | -1.36 |
| 1xpc | LEU525 | -0.40 | 0.48 | 0.08 | -0.47 | -0.39 |
| 1xpc | LEU536 | -0.61 | -16.53 | -17.14 | 16.59 | -0.55 |
