Binding information for 4y2p_ligand_2_2.mol2(FDBF00388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y2p_ligand_2_2.mol2 | 4y2p | 0.676471 | -7.01 | c1(ccccc1)C[NH2+]C | 9 |
Structure and binding mode of 4y2p_ligand_2_2.mol2(FDBF00388)
Important binding residues for 4y2p_ligand_2_2.mol2(FDBF00388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4y2p | PHE267 | -1.46 | -2.32 | -3.78 | 2.83 | -0.95 |
| 4y2p | PRO268 | -0.30 | -0.17 | -0.47 | 0.12 | -0.35 |
| 4y2p | ASP335 | 2.43 | -49.57 | -47.14 | 44.18 | -2.96 |
| 4y2p | TYR383 | -1.44 | 14.94 | 13.5 | -14.89 | -1.39 |
| 4y2p | LEU408 | -0.54 | -0.08 | -0.62 | 0.07 | -0.55 |
| 4y2p | MET419 | -0.42 | -15.35 | -15.77 | 15.31 | -0.46 |
| 4y2p | TYR466 | 1.84 | -19.47 | -17.63 | 16.72 | -0.91 |
| 4y2p | VAL498 | -0.61 | 1.65 | 1.04 | -1.73 | -0.69 |
| 4y2p | LEU499 | -0.38 | -16.28 | -16.66 | 16.25 | -0.40 |
| 4y2p | TRP525 | -0.92 | -15.46 | -16.38 | 15.71 | -0.67 |
