Binding information for 4msg_ligand_frag_0.mol2(FDBF07463)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4msg_ligand_frag_0.mol2 | 4msg | 0.646154 | -7.55 | [nH]1c(=O)c2ccccc2nc1 | 11 |
Structure and binding mode of 4msg_ligand_frag_0.mol2(FDBF07463)
Important binding residues for 4msg_ligand_frag_0.mol2(FDBF07463)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4msg | PHE1183 | -0.32 | 0.07 | -0.25 | -0.10 | -0.35 |
| 4msg | HIS1184 | -1.20 | -0.94 | -2.14 | 0.30 | -1.84 |
| 4msg | GLY1185 | 0.23 | -5.26 | -5.03 | 2.22 | -2.81 |
| 4msg | TYR1213 | -2.22 | -0.00 | -2.22 | 0.27 | -1.95 |
| 4msg | PHE1214 | -1.14 | -0.32 | -1.46 | 0.77 | -0.69 |
| 4msg | LYS1220 | -1.41 | -0.24 | -1.65 | 0.64 | -1.01 |
| 4msg | SER1221 | -0.92 | -4.30 | -5.22 | 3.81 | -1.42 |
| 4msg | TYR1224 | -2.96 | 0.12 | -2.84 | 1.06 | -1.78 |
