Binding information for 4avt_ligand.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4avt_ligand.mol2 | 4avt | 0.943396 | -5.96 | N1([C@H](CCC1)C(=O)O)C(=O)CCCCC(=O)N1[C@H](CCC1)C(=O)O | 25 |
Structure and binding mode of 4avt_ligand.mol2(FDBF00189)
Important binding residues for 4avt_ligand.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4avt | ASP58 | -0.38 | 20.95 | 20.57 | -21.20 | -0.62 |
| 4avt | ASN59 | -1.00 | 27.46 | 26.46 | -28.25 | -1.78 |
| 4avt | TYR64 | -0.87 | -24.50 | -25.37 | 24.69 | -0.69 |
| 4avt | GLN137 | -0.14 | 2.77 | 2.63 | -3.25 | -0.62 |
| 4avt | LYS143 | -0.05 | -59.11 | -59.16 | 58.69 | -0.47 |
| 4avt | GLN148 | -1.08 | 28.67 | 27.59 | -28.61 | -1.01 |
