Binding information for 4n1b_ligand_1_1.mol2(FDBF02355)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4n1b_ligand_1_1.mol2 | 4n1b | 0.804598 | -6.62 | C[C@H]1N(C=O)CCc2c1cccc2 | 13 |
Structure and binding mode of 4n1b_ligand_1_1.mol2(FDBF02355)
Important binding residues for 4n1b_ligand_1_1.mol2(FDBF02355)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4n1b | TYR334 | -0.43 | -0.04 | -0.47 | 0.10 | -0.36 |
| 4n1b | GLY364 | -0.65 | 0.25 | -0.4 | -0.24 | -0.65 |
| 4n1b | ARG415 | -2.07 | -5.34 | -7.41 | 5.79 | -1.62 |
| 4n1b | GLY462 | -0.40 | 0.10 | -0.3 | -0.01 | -0.32 |
| 4n1b | GLY509 | -0.48 | 0.09 | -0.39 | -0.19 | -0.58 |
| 4n1b | ALA556 | -1.44 | -0.30 | -1.74 | 0.02 | -1.72 |
| 4n1b | TYR572 | -0.47 | 0.04 | -0.43 | 0.03 | -0.41 |
| 4n1b | GLY603 | -0.58 | -0.10 | -0.68 | 0.12 | -0.55 |
