Binding information for 2srt_ligand.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2srt_ligand.mol2 | 2srt | 0.6 | -9.29 | C[C@H](C(=O)O)[NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)Nc1ccccc1 | 36 |
Structure and binding mode of 2srt_ligand.mol2(FDBF01230)
Important binding residues for 2srt_ligand.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2srt | ASN162 | -1.65 | -0.56 | -2.21 | 0.69 | -1.52 |
| 2srt | VAL163 | -2.79 | 0.49 | -2.3 | -0.52 | -2.82 |
| 2srt | LEU164 | -2.51 | -1.64 | -4.15 | 0.73 | -3.42 |
| 2srt | ALA165 | 1.03 | -6.35 | -5.32 | 2.88 | -2.44 |
| 2srt | HIS166 | -0.92 | -1.57 | -2.49 | 1.84 | -0.66 |
| 2srt | VAL198 | -1.19 | -0.70 | -1.89 | 0.82 | -1.07 |
| 2srt | GLU202 | -0.24 | -24.27 | -24.51 | 24.03 | -0.47 |
| 2srt | HIS205 | -0.44 | -9.39 | -9.83 | 9.30 | -0.54 |
| 2srt | MET219 | -0.43 | 0.00 | -0.43 | 0.06 | -0.37 |
| 2srt | PRO221 | -0.94 | -0.57 | -1.51 | 1.12 | -0.39 |
| 2srt | LEU222 | -0.96 | -0.83 | -1.79 | 1.32 | -0.47 |
| 2srt | TYR223 | -2.66 | -0.59 | -3.25 | 0.53 | -2.71 |
| 2srt | HIS224 | -0.75 | -0.70 | -1.45 | 1.09 | -0.36 |
