Binding information for 4rn6_ligand_2_11.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rn6_ligand_2_11.mol2 | 4rn6 | 0.888889 | -6.98 | CCC(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O | 14 |
Structure and binding mode of 4rn6_ligand_2_11.mol2(FDBF00189)
Important binding residues for 4rn6_ligand_2_11.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rn6 | HIS57 | -1.67 | -4.24 | -5.91 | 4.63 | -1.27 |
| 4rn6 | TYR60A | -0.93 | 0.50 | -0.43 | -0.01 | -0.45 |
| 4rn6 | TRP60D | -1.12 | 0.07 | -1.05 | 0.57 | -0.48 |
| 4rn6 | LEU99 | -0.46 | 0.14 | -0.32 | -0.16 | -0.48 |
| 4rn6 | LEU144 | -0.75 | -0.37 | -1.12 | 0.27 | -0.84 |
| 4rn6 | THR147 | -0.19 | -20.66 | -20.85 | 20.49 | -0.36 |
| 4rn6 | TRP148 | -2.48 | 10.52 | 8.04 | -10.03 | -1.98 |
| 4rn6 | ALA195 | -0.42 | -2.49 | -2.91 | 2.18 | -0.73 |
| 4rn6 | TRP215 | -1.41 | -3.55 | -4.96 | 2.44 | -2.52 |
