Binding information for 4x3r_ligand_4_286.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x3r_ligand_4_286.mol2 | 4x3r | 0.455882 | -6.34 | C(=O)(N(C)C)c1ccc(nc1)N1CC[NH2+]CC1 | 17 |
Structure and binding mode of 4x3r_ligand_4_286.mol2(FDBF00921)
Important binding residues for 4x3r_ligand_4_286.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x3r | ASP387 | -0.02 | -17.63 | -17.65 | 17.30 | -0.35 |
| 4x3r | ARG463 | -2.83 | 22.47 | 19.64 | -23.20 | -3.55 |
| 4x3r | TRP541 | -2.31 | -2.39 | -4.7 | 2.58 | -2.11 |
| 4x3r | GLY548 | -0.55 | 0.18 | -0.37 | -0.43 | -0.81 |
| 4x3r | TYR700 | -1.90 | -1.30 | -3.2 | 1.63 | -1.57 |
