Binding information for 1hrn_ligand_3_420.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hrn_ligand_3_420.mol2 | 1hrn | 1 | -6.86 | C1(CCCCC1)CCNC=O | 11 |
Structure and binding mode of 1hrn_ligand_3_420.mol2(FDBF00332)
Important binding residues for 1hrn_ligand_3_420.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hrn | VAL30 | -0.83 | 0.06 | -0.77 | -0.21 | -0.97 |
| 1hrn | GLY34 | -0.13 | 0.26 | 0.13 | -0.49 | -0.36 |
| 1hrn | TYR75 | -2.07 | -0.60 | -2.67 | 1.03 | -1.64 |
| 1hrn | SER76 | -0.77 | -0.95 | -1.72 | 0.94 | -0.77 |
| 1hrn | VAL120 | -0.90 | 0.07 | -0.83 | -0.25 | -1.08 |
| 1hrn | ALA218 | -0.54 | 0.17 | -0.37 | -0.04 | -0.41 |
