Binding information for 4r5v_ligand_3_1.mol2(FDBF00186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r5v_ligand_3_1.mol2 | 4r5v | 1 | -7.69 | c1(ccccc1)CNC(=O)C(C)(C)C | 14 |
Structure and binding mode of 4r5v_ligand_3_1.mol2(FDBF00186)
Important binding residues for 4r5v_ligand_3_1.mol2(FDBF00186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r5v | VAL459 | -1.32 | -1.54 | -2.86 | 0.66 | -2.20 |
| 4r5v | GLY460 | -0.75 | -3.05 | -3.8 | 1.67 | -2.13 |
| 4r5v | ALA461 | -0.82 | -1.09 | -1.91 | 0.97 | -0.94 |
| 4r5v | VAL493 | -0.67 | -0.13 | -0.8 | 0.07 | -0.73 |
| 4r5v | HIS496 | -1.22 | 0.12 | -1.1 | 0.50 | -0.60 |
| 4r5v | GLU519 | -0.35 | -3.20 | -3.55 | 1.37 | -2.18 |
| 4r5v | TYR575 | -1.57 | -0.20 | -1.77 | 0.59 | -1.18 |
| 4r5v | TYR580 | -2.01 | 1.33 | -0.68 | -0.11 | -0.79 |
