Chlorine in PDB 5lz5: 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: 5lz5 was solved by A.J.A.Woolford, P.J.Day, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.75 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.091, 91.494, 48.648, 90.00, 111.92, 90.00
R / Rfree (%)	18.4 / 23.8

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 5lz5). 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: 5lz5:
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:36.8 occ:1.00 N A:HIS351 3.3 27.2 1.0 O A:HOH613 3.6 31.4 1.0 CB A:HIS351 3.7 25.9 1.0 CB A:VAL350 3.9 30.6 1.0 N A:PHE322 3.9 28.4 1.0 CA A:PHE322 3.9 29.5 1.0 C A:TYR321 4.0 31.4 1.0 CA A:VAL350 4.0 30.1 1.0 CA A:HIS351 4.1 25.6 1.0 O A:TYR321 4.1 31.4 1.0 C A:VAL350 4.1 27.6 1.0 CB A:TYR321 4.2 33.9 1.0 CB A:PHE322 4.2 27.6 1.0 O A:HOH708 4.2 41.7 1.0 CG1 A:VAL350 4.5 32.9 1.0 CD1 A:PHE322 4.6 28.9 1.0 CA A:TYR321 4.7 33.7 1.0 CG A:HIS351 4.9 23.8 1.0 OG A:SER319 4.9 26.6 1.0 CG A:PHE322 5.0 26.5 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:30.7 occ:1.00 O A:HOH746 2.9 31.7 1.0 O A:HOH897 3.2 33.0 1.0 N A:LEU93 3.2 33.5 1.0 CA A:ARG92 3.8 34.8 1.0 CG A:LEU93 3.8 36.3 1.0 CB A:LEU93 3.9 33.9 1.0 CB A:ARG92 3.9 34.1 1.0 C A:ARG92 4.0 34.2 1.0 CD A:ARG92 4.1 37.4 1.0 CA A:LEU93 4.1 33.2 1.0 CD1 A:LEU93 4.4 36.6 1.0 CG A:ARG92 4.6 35.0 1.0 O A:TRP134 4.7 27.9 1.0 O A:LEU93 4.9 29.4 1.0 C A:LEU93 5.0 30.6 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