Binding information for 3mxe_ligand_frag_9.mol2(FDBF07651)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mxe_ligand_frag_9.mol2 | 3mxe | 0.5 | -5.30 | N1CCOC1=O | 6 |
Structure and binding mode of 3mxe_ligand_frag_9.mol2(FDBF07651)
Important binding residues for 3mxe_ligand_frag_9.mol2(FDBF07651)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mxe | ALA28 | 0.31 | -1.58 | -1.27 | 0.60 | -0.68 |
| 3mxe | ASP29 | -0.42 | 4.14 | 3.72 | -4.26 | -0.54 |
| 3mxe | ARG8 | -0.21 | -1.98 | -2.19 | 1.69 | -0.49 |
| 3mxe | ILE50 | -0.43 | 0.12 | -0.31 | -0.13 | -0.44 |
