Binding information for 2g1r_ligand_frag_5.mol2(FDBF00015)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1r_ligand_frag_5.mol2 | 2g1r | 1 | -5.80 | NC(=O)C | 4 |
Structure and binding mode of 2g1r_ligand_frag_5.mol2(FDBF00015)
Important binding residues for 2g1r_ligand_frag_5.mol2(FDBF00015)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g1r | THR13 | -0.58 | -0.03 | -0.61 | 0.20 | -0.41 |
| 2g1r | GLN14 | 0.73 | -2.46 | -1.73 | 0.78 | -0.95 |
| 2g1r | TYR15 | 0.05 | -2.04 | -1.99 | 0.60 | -1.39 |
| 2g1r | VAL31 | -1.01 | -0.17 | -1.18 | 0.08 | -1.09 |
| 2g1r | GLY223 | -0.35 | -2.08 | -2.43 | 1.76 | -0.67 |
| 2g1r | ALA224 | -0.50 | -0.21 | -0.71 | 0.37 | -0.35 |
| 2g1r | SER225 | -0.51 | -0.36 | -0.87 | 0.48 | -0.40 |
