Binding information for 2rin_ligand_1_0.mol2(FDBF00064)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rin_ligand_1_0.mol2 | 2rin | 1 | -5.74 | C[N+](C)(C)C | 5 |
Structure and binding mode of 2rin_ligand_1_0.mol2(FDBF00064)
Important binding residues for 2rin_ligand_1_0.mol2(FDBF00064)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rin | TRP43 | -1.87 | -1.35 | -3.22 | 0.78 | -2.45 |
| 2rin | THR44 | -0.04 | 1.56 | 1.52 | -1.87 | -0.36 |
| 2rin | TRP90 | -1.75 | -2.49 | -4.24 | 2.09 | -2.15 |
| 2rin | TYR119 | -1.21 | 0.88 | -0.33 | -0.70 | -1.04 |
| 2rin | ILE152 | -0.38 | 19.06 | 18.68 | -19.38 | -0.71 |
| 2rin | ASN156 | -0.16 | 1.74 | 1.58 | -1.89 | -0.31 |
| 2rin | TRP205 | -1.47 | -2.24 | -3.71 | 1.90 | -1.82 |
