Binding information for 5ccl_ligand_frag_2.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ccl_ligand_frag_2.mol2 | 5ccl | 0.817073 | -7.24 | c1cc2c(NC(=O)C2)cc1 | 10 |
Structure and binding mode of 5ccl_ligand_frag_2.mol2(FDBF00561)
Important binding residues for 5ccl_ligand_frag_2.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ccl | ASN181 | -1.15 | 1.39 | 0.24 | -0.64 | -0.40 |
| 5ccl | PHE183 | -2.97 | -0.21 | -3.18 | 0.57 | -2.60 |
| 5ccl | ILE201 | -0.26 | -0.42 | -0.68 | 0.30 | -0.38 |
| 5ccl | SER202 | -0.55 | -3.95 | -4.5 | 3.64 | -0.86 |
| 5ccl | TYR239 | -2.08 | 0.32 | -1.76 | 0.47 | -1.28 |
