Binding information for 4cgi_ligand_1_3.mol2(FDBF03033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cgi_ligand_1_3.mol2 | 4cgi | 0.875 | -6.85 | C(=O)NC1Cc2c(cccc2)C1 | 12 |
Structure and binding mode of 4cgi_ligand_1_3.mol2(FDBF03033)
Important binding residues for 4cgi_ligand_1_3.mol2(FDBF03033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cgi | THR174 | -0.79 | 0.24 | -0.55 | -0.10 | -0.64 |
| 4cgi | MET178 | -1.08 | -0.72 | -1.8 | 0.60 | -1.20 |
| 4cgi | ALA98 | -0.38 | -0.28 | -0.66 | 0.25 | -0.41 |
| 4cgi | LEU102 | -0.75 | 0.09 | -0.66 | -0.11 | -0.77 |
| 4cgi | ALA128 | -0.78 | -0.69 | -1.47 | 0.40 | -1.07 |
| 4cgi | TRP132 | -0.85 | 0.21 | -0.64 | 0.16 | -0.48 |
