Binding information for 2jt5_ligand_2_11.mol2(FDBF01627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jt5_ligand_2_11.mol2 | 2jt5 | 1 | -5.46 | N([S](O)O)(C)C | 6 |
Structure and binding mode of 2jt5_ligand_2_11.mol2(FDBF01627)
Important binding residues for 2jt5_ligand_2_11.mol2(FDBF01627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jt5 | ASP158 | -0.02 | -31.87 | -31.89 | 31.41 | -0.48 |
| 2jt5 | ASN162 | 0.33 | -10.39 | -10.06 | 6.95 | -3.10 |
| 2jt5 | VAL163 | -0.92 | 1.12 | 0.2 | -1.70 | -1.50 |
| 2jt5 | ASP181 | -0.03 | -33.13 | -33.16 | 32.83 | -0.33 |
| 2jt5 | GLU184 | -0.02 | -32.06 | -32.08 | 31.66 | -0.42 |
| 2jt5 | HIS201 | -0.22 | -0.20 | -0.42 | 0.11 | -0.32 |
| 2jt5 | TYR223 | -0.30 | 0.51 | 0.21 | -0.53 | -0.32 |
