Binding information for 4ci2_ligand_frag_0.mol2(FDBF00785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ci2_ligand_frag_0.mol2 | 4ci2 | 1 | -7.10 | C1CCC(=O)NC1=O | 8 |
Structure and binding mode of 4ci2_ligand_frag_0.mol2(FDBF00785)
Important binding residues for 4ci2_ligand_frag_0.mol2(FDBF00785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ci2 | ASN353 | -0.66 | -0.67 | -1.33 | 0.00 | -1.33 |
| 4ci2 | SER381 | -0.83 | -0.38 | -1.21 | -0.12 | -1.34 |
| 4ci2 | TRP382 | -2.56 | -4.75 | -7.31 | 2.29 | -5.02 |
| 4ci2 | TRP388 | -1.85 | -1.13 | -2.98 | 0.97 | -2.01 |
| 4ci2 | TRP402 | -1.29 | -0.69 | -1.98 | 0.49 | -1.49 |
| 4ci2 | PHE404 | -0.61 | -0.44 | -1.05 | 0.51 | -0.54 |
