Binding information for 2r5q_ligand_2_43.mol2(FDBF07350)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r5q_ligand_2_43.mol2 | 2r5q | 0.75 | -6.37 | CSc1ccccc1 | 8 |
Structure and binding mode of 2r5q_ligand_2_43.mol2(FDBF07350)
Important binding residues for 2r5q_ligand_2_43.mol2(FDBF07350)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r5q | PRO81 | -0.71 | -0.22 | -0.93 | 0.16 | -0.77 |
| 2r5q | VAL82 | -1.21 | 0.18 | -1.03 | -0.15 | -1.19 |
| 2r5q | ILE84 | -0.86 | 0.04 | -0.82 | -0.17 | -0.99 |
| 2r5q | ILE50 | -1.00 | -0.25 | -1.25 | 0.16 | -1.09 |
