Binding information for 5ccm_ligand_frag_0.mol2(FDBF01840)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ccm_ligand_frag_0.mol2 | 5ccm | 0.496183 | -7.42 | Clc1cc2c(CC(=O)N2)cc1 | 11 |
Structure and binding mode of 5ccm_ligand_frag_0.mol2(FDBF01840)
Important binding residues for 5ccm_ligand_frag_0.mol2(FDBF01840)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ccm | PHE183 | -3.15 | -0.12 | -3.27 | 0.47 | -2.80 |
| 5ccm | ILE201 | -0.29 | -0.44 | -0.73 | 0.37 | -0.36 |
| 5ccm | SER202 | -0.75 | -3.29 | -4.04 | 3.24 | -0.80 |
| 5ccm | ILE214 | -0.56 | 0.01 | -0.55 | -0.08 | -0.63 |
| 5ccm | TYR239 | -2.20 | 0.15 | -2.05 | 0.42 | -1.63 |
