Fluorine in PDB 5lyy: Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2

All present enzymatic activity of Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2:
3.1.1.47;

The structure of Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2, PDB code: 5lyy was solved by A.Woolford, P.Day, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.38 / 2.17
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.924, 91.157, 51.333, 90.00, 111.88, 90.00
R / Rfree (%)	17.7 / 22.5

The binding sites of Fluorine atom in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2 (pdb code 5lyy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2, PDB code: 5lyy:

Fluorine binding site 1 out of 1 in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.1 occ:0.79 F1 A:7BJ501 0.0 28.1 0.8 C2 A:7BJ501 1.4 29.4 0.8 C3 A:7BJ501 2.3 27.3 0.8 C22 A:7BJ501 2.3 28.0 0.8 H23 A:7BJ501 2.5 27.8 0.8 H41 A:7BJ501 2.5 28.1 0.8 CD1 A:LEU159 3.2 29.4 1.0 CD2 A:LEU107 3.3 33.3 1.0 CE2 A:PHE357 3.4 30.0 1.0 CD2 A:PHE357 3.5 28.9 1.0 C4 A:7BJ501 3.6 27.6 0.8 C21 A:7BJ501 3.6 27.4 0.8 C5 A:7BJ501 4.1 28.9 0.8 O A:GLY154 4.3 29.7 1.0 H24 A:7BJ501 4.4 26.4 0.8 H40 A:7BJ501 4.4 26.9 0.8 CG A:LEU107 4.5 33.3 1.0 CA A:ALA155 4.5 25.1 1.0 CG A:LEU159 4.5 28.5 1.0 CZ A:PHE357 4.5 30.9 1.0 CD1 A:LEU107 4.6 33.2 1.0 CG A:PHE357 4.7 29.8 1.0 CB A:ALA155 4.8 23.5 1.0 CD2 A:LEU159 4.9 29.5 1.0 C A:GLY154 5.0 28.6 1.0 CB A:LEU159 5.0 26.9 1.0

A.J.Woolford, P.J.Day, V.Beneton, V.Berdini, J.E.Coyle, Y.Dudit, P.Grondin, P.Huet, L.Y.Lee, E.S.Manas, R.L.Mcmenamin, C.W.Murray, L.W.Page, V.K.Patel, F.Potvain, S.J.Rich, Y.Sang, D.O.Somers, L.Trottet, Z.Wan, X.Zhang. Fragment-Based Approach to the Development of An Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem. V. 59 10738 2016.
ISSN: ISSN 1520-4804
PubMed: 27933945
DOI: 10.1021/ACS.JMEDCHEM.6B01427