Binding information for 4rs0_ligand_1_2.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rs0_ligand_1_2.mol2 | 4rs0 | 0.766667 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
Structure and binding mode of 4rs0_ligand_1_2.mol2(FDBF00737)
Important binding residues for 4rs0_ligand_1_2.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rs0 | VAL116 | -0.56 | -19.79 | -20.35 | 19.62 | -0.73 |
| 4rs0 | ARG120 | 0.06 | -53.77 | -53.71 | 42.96 | -10.76 |
| 4rs0 | VAL349 | -1.45 | 0.26 | -1.19 | -0.44 | -1.63 |
| 4rs0 | LEU352 | -0.62 | -0.63 | -1.25 | 0.30 | -0.95 |
| 4rs0 | SER353 | -1.08 | -1.43 | -2.51 | 1.59 | -0.91 |
| 4rs0 | LEU359 | -0.56 | -16.53 | -17.09 | 16.44 | -0.65 |
| 4rs0 | VAL523 | -0.72 | 1.53 | 0.81 | -1.61 | -0.80 |
| 4rs0 | GLY526 | -0.21 | -0.85 | -1.06 | 0.60 | -0.45 |
| 4rs0 | ALA527 | -1.17 | -2.06 | -3.23 | 1.16 | -2.06 |
| 4rs0 | LEU531 | -0.98 | -1.75 | -2.73 | 1.50 | -1.23 |
