Binding information for 4ci3_ligand_frag_1.mol2(FDBF00785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ci3_ligand_frag_1.mol2 | 4ci3 | 1 | -7.12 | C1CCC(=O)NC1=O | 8 |
Structure and binding mode of 4ci3_ligand_frag_1.mol2(FDBF00785)
Important binding residues for 4ci3_ligand_frag_1.mol2(FDBF00785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ci3 | ASN353 | -0.63 | -0.74 | -1.37 | -0.09 | -1.46 |
| 4ci3 | SER381 | -0.74 | -0.47 | -1.21 | -0.09 | -1.31 |
| 4ci3 | TRP382 | -2.44 | -4.87 | -7.31 | 2.31 | -4.99 |
| 4ci3 | TRP388 | -1.78 | -1.15 | -2.93 | 1.00 | -1.93 |
| 4ci3 | TRP402 | -1.32 | -0.64 | -1.96 | 0.48 | -1.47 |
| 4ci3 | PHE404 | -0.61 | -0.47 | -1.08 | 0.55 | -0.52 |
