Binding information for 2g63_ligand_1_3.mol2(FDBF00008)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g63_ligand_1_3.mol2 | 2g63 | 0.405797 | -6.06 | C(=O)N1[C@@H](CC=C1)C[NH3+] | 9 |
Structure and binding mode of 2g63_ligand_1_3.mol2(FDBF00008)
Important binding residues for 2g63_ligand_1_3.mol2(FDBF00008)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g63 | ARG125 | -0.33 | 32.51 | 32.18 | -32.51 | -0.34 |
| 2g63 | TYR547 | 0.35 | -6.00 | -5.65 | 2.40 | -3.25 |
| 2g63 | VAL656 | -0.33 | 0.36 | 0.03 | -0.39 | -0.36 |
| 2g63 | TYR666 | -1.04 | 16.65 | 15.61 | -16.74 | -1.14 |
| 2g63 | ASN710 | -0.70 | 14.47 | 13.77 | -14.75 | -0.98 |
| 2g63 | VAL711 | -0.66 | -15.97 | -16.63 | 16.15 | -0.48 |
