Binding information for 2rin_ligand_frag_2.mol2(FDBF00101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rin_ligand_frag_2.mol2 | 2rin | 1 | -5.70 | COC(=O)C | 5 |
Structure and binding mode of 2rin_ligand_frag_2.mol2(FDBF00101)
Important binding residues for 2rin_ligand_frag_2.mol2(FDBF00101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rin | TRP90 | -0.74 | -0.88 | -1.62 | 0.77 | -0.85 |
| 2rin | MET94 | -0.44 | -0.48 | -0.92 | 0.37 | -0.55 |
| 2rin | ASN156 | 1.98 | -4.09 | -2.11 | 1.01 | -1.10 |
