Binding information for 4tpt_ligand_2_20.mol2(FDBF03804)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpt_ligand_2_20.mol2 | 4tpt | 0.712121 | -8.26 | c1ccc(cc1)S(=O)(=O)Nc1ccccc1 | 16 |
Structure and binding mode of 4tpt_ligand_2_20.mol2(FDBF03804)
Important binding residues for 4tpt_ligand_2_20.mol2(FDBF03804)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpt | MET380 | -1.88 | -1.33 | -3.21 | 0.72 | -2.50 |
| 4tpt | LEU383 | -0.83 | -0.34 | -1.17 | 0.69 | -0.49 |
| 4tpt | VAL388 | -0.70 | 0.37 | -0.33 | -0.52 | -0.85 |
| 4tpt | LEU389 | -1.49 | -1.35 | -2.84 | 1.65 | -1.19 |
| 4tpt | PHE391 | -1.29 | 0.02 | -1.27 | 0.01 | -1.27 |
| 4tpt | THR405 | -0.47 | 0.31 | -0.16 | -0.32 | -0.48 |
| 4tpt | LEU442 | -1.17 | 0.71 | -0.46 | -0.48 | -0.93 |
| 4tpt | ILE447 | -0.43 | -1.37 | -1.8 | 1.36 | -0.43 |
| 4tpt | HIS449 | -0.81 | 0.45 | -0.36 | 0.05 | -0.31 |
| 4tpt | VAL467 | -0.16 | -0.75 | -0.91 | 0.53 | -0.38 |
| 4tpt | ALA468 | -1.02 | -0.23 | -1.25 | -0.07 | -1.32 |
| 4tpt | LEU472 | -0.62 | 0.39 | -0.23 | -0.70 | -0.93 |
| 4tpt | ARG474 | -1.62 | -7.42 | -9.04 | 4.96 | -4.07 |
