Binding information for 4n4t_ligand_frag_1.mol2(FDBF07651)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n4t_ligand_frag_1.mol2 | 4n4t | 0.607143 | -6.27 | C1C(OC(=O)N1)(C)C | 8 |
Structure and binding mode of 4n4t_ligand_frag_1.mol2(FDBF07651)
Important binding residues for 4n4t_ligand_frag_1.mol2(FDBF07651)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n4t | ALA1202 | -0.41 | 0.42 | 0.01 | -0.36 | -0.34 |
| 4n4t | PHE1208 | -0.97 | -0.16 | -1.13 | 0.25 | -0.88 |
| 4n4t | ILE1212 | -1.05 | -1.44 | -2.49 | 0.62 | -1.87 |
| 4n4t | TYR1213 | -1.73 | -0.02 | -1.75 | 0.17 | -1.58 |
| 4n4t | ILE1228 | -0.39 | 0.11 | -0.28 | -0.17 | -0.45 |
