Binding information for 2i4z_ligand_1_0.mol2(FDBF00061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i4z_ligand_1_0.mol2 | 2i4z | 1 | -6.34 | [C@@H](C(=O)O)(C)CC | 7 |
Structure and binding mode of 2i4z_ligand_1_0.mol2(FDBF00061)
Important binding residues for 2i4z_ligand_1_0.mol2(FDBF00061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i4z | CYS285 | -0.75 | -0.02 | -0.77 | -0.04 | -0.81 |
| 2i4z | ARG288 | -0.08 | -15.66 | -15.74 | 15.35 | -0.39 |
| 2i4z | SER289 | 0.35 | -11.92 | -11.57 | 9.57 | -2.00 |
| 2i4z | HIS323 | -0.72 | -8.94 | -9.66 | 6.98 | -2.68 |
| 2i4z | LYS367 | -0.04 | -34.20 | -34.24 | 33.92 | -0.32 |
| 2i4z | HIS449 | -0.82 | -25.66 | -26.48 | 23.80 | -2.68 |
| 2i4z | LEU465 | -0.35 | -1.42 | -1.77 | 1.38 | -0.40 |
| 2i4z | LEU469 | -1.03 | -22.95 | -23.98 | 22.53 | -1.45 |
| 2i4z | TYR473 | 1.44 | 3.33 | 4.77 | -7.58 | -2.82 |
