Binding information for 2rd6_ligand_frag_1.mol2(FDBF00003)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rd6_ligand_frag_1.mol2 | 2rd6 | 1 | -5.41 | C(=O)N | 3 |
Structure and binding mode of 2rd6_ligand_frag_1.mol2(FDBF00003)
Important binding residues for 2rd6_ligand_frag_1.mol2(FDBF00003)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rd6 | HIS201 | -0.84 | -1.40 | -2.24 | 0.53 | -1.72 |
| 2rd6 | GLY202 | 0.36 | -4.61 | -4.25 | 2.49 | -1.76 |
| 2rd6 | SER243 | -0.55 | -3.81 | -4.36 | 3.37 | -0.98 |
| 2rd6 | TYR246 | -0.91 | -0.85 | -1.76 | 0.76 | -1.00 |
