Binding information for 4n3r_ligand_frag_3.mol2(FDBF07529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n3r_ligand_frag_3.mol2 | 4n3r | 0.542857 | -8.34 | c1cc2c(cc1)C(CC(=O)N2)(C)C | 13 |
Structure and binding mode of 4n3r_ligand_frag_3.mol2(FDBF07529)
Important binding residues for 4n3r_ligand_frag_3.mol2(FDBF07529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n3r | HIS1184 | -1.10 | -1.20 | -2.3 | 0.77 | -1.54 |
| 4n3r | GLY1185 | -0.45 | -3.23 | -3.68 | 1.78 | -1.90 |
| 4n3r | SER1186 | -0.40 | 0.32 | -0.08 | -0.33 | -0.41 |
| 4n3r | ILE1212 | -0.19 | -0.05 | -0.24 | -0.15 | -0.39 |
| 4n3r | TYR1213 | -2.45 | 0.25 | -2.2 | 0.73 | -1.47 |
| 4n3r | PHE1214 | -1.14 | -0.75 | -1.89 | 1.14 | -0.76 |
| 4n3r | ALA1215 | -0.76 | 0.08 | -0.68 | -0.10 | -0.79 |
| 4n3r | SER1221 | -0.67 | -4.93 | -5.6 | 4.36 | -1.24 |
| 4n3r | TYR1224 | -2.88 | 0.62 | -2.26 | 0.96 | -1.30 |
