Chlorine in PDB 5i8p: Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor

All present enzymatic activity of Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor:
3.1.1.47;

The structure of Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor, PDB code: 5i8p was solved by Q.F.Liu, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.02 / 2.37
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.820, 82.750, 96.390, 90.00, 115.44, 90.00
R / Rfree (%)	20.6 / 27.5

The structure of Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

10 atoms

The binding sites of Chlorine atom in the Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor (pdb code 5i8p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor, PDB code: 5i8p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:55.5 occ:1.00 CL A:VQ7501 0.0 55.5 1.0 C16 A:VQ7501 1.8 47.6 1.0 F3 A:VQ7501 2.4 48.7 1.0 C17 A:VQ7501 2.8 40.0 1.0 C15 A:VQ7501 2.8 37.7 1.0 C18 A:VQ7501 3.0 47.7 1.0 F2 A:VQ7501 3.6 48.5 1.0 CD2 A:LEU371 3.9 30.7 1.0 C14 A:VQ7501 4.1 35.2 1.0 C19 A:VQ7501 4.1 32.5 1.0 F1 A:VQ7501 4.2 49.3 1.0 CG A:LEU371 4.3 33.2 1.0 CD1 A:LEU371 4.3 26.6 1.0 CB A:LEU369 4.4 36.0 1.0 O A:LEU369 4.6 29.5 1.0 CD1 A:LEU369 4.6 29.2 1.0 C13 A:VQ7501 4.6 38.3 1.0 CG A:LEU111 4.7 30.2 1.0 CG A:LEU369 4.9 37.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of LP_PLA2 in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:54.5 occ:1.00 CL B:VQ7501 0.0 54.5 1.0 C16 B:VQ7501 1.8 40.4 1.0 C17 B:VQ7501 2.8 38.6 1.0 F2 B:VQ7501 2.8 41.4 1.0 C15 B:VQ7501 2.8 36.7 1.0 C18 B:VQ7501 3.0 40.0 1.0 F3 B:VQ7501 3.1 41.3 1.0 CD2 B:LEU371 4.0 33.6 1.0 C19 B:VQ7501 4.1 40.2 1.0 C14 B:VQ7501 4.1 36.6 1.0 CD1 B:LEU111 4.3 29.0 1.0 CG B:LEU371 4.3 32.7 1.0 F1 B:VQ7501 4.3 43.7 1.0 CB B:LEU369 4.4 38.7 1.0 CD2 B:LEU111 4.4 37.3 1.0 CD1 B:LEU371 4.4 29.4 1.0 O B:LEU369 4.6 40.2 1.0 C13 B:VQ7501 4.6 40.5 1.0 CD1 B:LEU369 4.7 43.4 1.0 CG B:LEU369 4.9 45.1 1.0 CD2 B:LEU369 5.0 42.1 1.0

Q.F.Liu, X.D.Chen, W.Y.Chen, X.J.Yuan, H.X.Su, J.H.Shen, Y.C.Xu. Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed Between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem. V. 59 5115 2016.
ISSN: ISSN 0022-2623
PubMed: 27078579
DOI: 10.1021/ACS.JMEDCHEM.6B00282