Binding information for 1nms_ligand_frag_7.mol2(FDBF01887)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nms_ligand_frag_7.mol2 | 1nms | 0.539474 | -6.26 | C1=CCC(=O)C(=C1)C(=O)O | 10 |
Structure and binding mode of 1nms_ligand_frag_7.mol2(FDBF01887)
Important binding residues for 1nms_ligand_frag_7.mol2(FDBF01887)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nms | TRP206 | -1.36 | -0.29 | -1.65 | 0.38 | -1.27 |
| 1nms | ARG207 | -0.56 | -16.07 | -16.63 | 15.94 | -0.69 |
| 1nms | ASN208 | -0.67 | -9.93 | -10.6 | 7.94 | -2.67 |
| 1nms | TRP214 | -0.64 | -9.39 | -10.03 | 6.52 | -3.51 |
| 1nms | PHE247 | -0.13 | -23.18 | -23.31 | 22.94 | -0.37 |
| 1nms | SER249 | -0.86 | -5.77 | -6.63 | 4.13 | -2.51 |
| 1nms | PHE250 | -0.20 | -0.91 | -1.11 | 0.40 | -0.71 |
