Chlorine in PDB 5lz8: 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: 5lz8 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)	42.38 / 2.11
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.768, 91.276, 48.106, 90.00, 112.81, 90.00
R / Rfree (%)	19.4 / 25.5

The structure of Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2 (pdb code 5lz8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2, PDB code: 5lz8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl501 b:35.8 occ:1.00 N A:HIS351 3.3 30.6 1.0 CB A:HIS351 3.7 29.3 1.0 N A:PHE322 3.7 32.0 1.0 CA A:PHE322 3.7 31.5 1.0 O A:HOH615 3.7 30.5 1.0 CB A:VAL350 3.8 32.5 1.0 C A:TYR321 3.8 33.5 1.0 CB A:PHE322 3.9 29.1 1.0 CA A:VAL350 4.0 31.1 1.0 O A:TYR321 4.0 36.2 1.0 CA A:HIS351 4.1 28.6 1.0 C A:VAL350 4.1 29.2 1.0 CB A:TYR321 4.2 35.9 1.0 CG1 A:VAL350 4.4 34.4 1.0 CD1 A:PHE322 4.5 30.3 1.0 CA A:TYR321 4.6 35.5 1.0 CG A:PHE322 4.7 28.6 1.0 OG A:SER319 4.8 30.0 1.0 CG A:HIS351 4.9 26.3 1.0

Chlorine binding site 2 out of 2 in the Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Inhibitors of Lipoprotein Associated Phospholipase A2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:31.9 occ:1.00 N A:ALA326 3.3 33.9 1.0 CD A:PRO325 3.5 36.9 1.0 CB A:ALA326 3.7 32.5 1.0 N A:PRO325 3.8 34.5 1.0 CD1 A:TYR324 3.8 35.4 1.0 CB A:PRO325 3.9 38.2 1.0 CG A:PRO325 4.0 38.8 1.0 CB A:TYR324 4.1 35.4 1.0 CA A:ALA326 4.1 32.7 1.0 CA A:PRO325 4.2 35.5 1.0 C A:PRO325 4.2 34.9 1.0 C A:TYR324 4.4 33.5 1.0 CG A:TYR324 4.4 34.5 1.0 CE1 A:TYR324 4.8 34.0 1.0 CA A:TYR324 4.8 34.1 1.0 O A:TYR324 5.0 32.0 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