Binding information for 4ci1_ligand_frag_0.mol2(FDBF00785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ci1_ligand_frag_0.mol2 | 4ci1 | 1 | -7.13 | O=C1NC(=O)CCC1 | 8 |
Structure and binding mode of 4ci1_ligand_frag_0.mol2(FDBF00785)
Important binding residues for 4ci1_ligand_frag_0.mol2(FDBF00785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ci1 | ASN353 | -0.64 | -0.59 | -1.23 | -0.02 | -1.25 |
| 4ci1 | SER381 | -0.67 | -0.46 | -1.13 | -0.07 | -1.20 |
| 4ci1 | TRP382 | -3.00 | -4.50 | -7.5 | 2.21 | -5.29 |
| 4ci1 | TRP388 | -1.95 | -1.13 | -3.08 | 0.96 | -2.12 |
| 4ci1 | TRP402 | -1.03 | -0.63 | -1.66 | 0.48 | -1.17 |
| 4ci1 | PHE404 | -0.49 | -0.46 | -0.95 | 0.50 | -0.45 |
