Binding information for 2q6b_ligand_2_1.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q6b_ligand_2_1.mol2 | 2q6b | 0.878378 | -7.81 | c1(ccccc1)N1CCC[C@H]2CC[N@@H+](C(C)C)[C@@H]2C1=O | 20 |
Structure and binding mode of 2q6b_ligand_2_1.mol2(FDBF04391)
Important binding residues for 2q6b_ligand_2_1.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q6b | CYS561 | -1.60 | 0.96 | -0.64 | -0.16 | -0.80 |
| 2q6b | LEU562 | -1.10 | 0.42 | -0.68 | -0.40 | -1.08 |
| 2q6b | ALA564 | -0.48 | 0.09 | -0.39 | 0.01 | -0.38 |
| 2q6b | SER565 | -1.16 | -5.43 | -6.59 | 5.27 | -1.32 |
| 2q6b | ARG568 | -1.17 | -1.89 | -3.06 | 2.24 | -0.81 |
| 2q6b | LEU853 | -2.13 | -0.13 | -2.26 | 0.08 | -2.17 |
| 2q6b | ALA856 | -0.91 | -0.41 | -1.32 | 0.27 | -1.05 |
| 2q6b | LEU862 | -1.18 | 0.10 | -1.08 | 0.14 | -0.94 |
