Binding information for 4tjy_ligand_frag_1.mol2(FDBF00003)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tjy_ligand_frag_1.mol2 | 4tjy | 1 | -5.50 | C(=O)N | 3 |
Structure and binding mode of 4tjy_ligand_frag_1.mol2(FDBF00003)
Important binding residues for 4tjy_ligand_frag_1.mol2(FDBF00003)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tjy | HIS1031 | -1.02 | -1.11 | -2.13 | 0.56 | -1.57 |
| 4tjy | GLY1032 | 0.52 | -4.63 | -4.11 | 2.51 | -1.60 |
| 4tjy | PHE1061 | -0.29 | -0.82 | -1.11 | 0.74 | -0.37 |
| 4tjy | SER1068 | -0.42 | -4.25 | -4.67 | 3.67 | -1.00 |
| 4tjy | TYR1071 | -0.85 | -0.79 | -1.64 | 0.70 | -0.94 |
