Binding information for 3gtc_ligand.mol2(FDBF02965)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gtc_ligand.mol2 | 3gtc | 0.545455 | -6.72 | [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(n1)S | 16 |
Structure and binding mode of 3gtc_ligand.mol2(FDBF02965)
Important binding residues for 3gtc_ligand.mol2(FDBF02965)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gtc | ARG204 | -0.62 | -21.15 | -21.77 | 20.65 | -1.13 |
| 3gtc | VAL209 | -0.57 | -0.30 | -0.87 | 0.25 | -0.62 |
| 3gtc | HIS210 | -0.11 | -2.26 | -2.37 | 1.86 | -0.51 |
| 3gtc | SER212 | -0.96 | -1.80 | -2.76 | 1.90 | -0.86 |
| 3gtc | TYR221 | -1.76 | 1.59 | -0.17 | -0.64 | -0.81 |
| 3gtc | THR319 | -1.82 | -3.42 | -5.24 | 2.82 | -2.42 |
