Binding information for 3cda_ligand_3_87.mol2(FDBF01102)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_3_87.mol2 | 3cda | 0.693333 | -7.32 | c1(ccccc1)[C@@H]1[C@@H](C(=O)N)[N@@H+]([C@H](C)C1)C(C)C | 18 |
Structure and binding mode of 3cda_ligand_3_87.mol2(FDBF01102)
Important binding residues for 3cda_ligand_3_87.mol2(FDBF01102)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | LEU562 | -1.01 | 0.26 | -0.75 | -0.35 | -1.10 |
| 3cda | SER852 | -0.33 | -0.62 | -0.95 | 0.56 | -0.39 |
| 3cda | LEU853 | -2.60 | 0.11 | -2.49 | -0.16 | -2.66 |
| 3cda | ALA856 | -1.42 | -1.21 | -2.63 | 1.20 | -1.43 |
| 3cda | LEU857 | -1.08 | -0.11 | -1.19 | 0.42 | -0.76 |
