Chlorine in PDB 5yea: The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor

All present enzymatic activity of The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor:
3.1.1.47;

The structure of The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor, PDB code: 5yea 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)	37.70 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.791, 83.408, 96.889, 90.00, 114.57, 90.00
R / Rfree (%)	17.7 / 21.1

The structure of The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor (pdb code 5yea). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor, PDB code: 5yea:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:23.4 occ:1.00 CL1 A:8U9503 0.0 23.4 1.0 C17 A:8U9503 1.8 21.3 1.0 C16 A:8U9503 2.7 19.4 1.0 C18 A:8U9503 2.8 20.1 1.0 F2 A:8U9503 3.0 23.8 1.0 C21 A:8U9503 3.1 19.6 1.0 F1 A:8U9503 3.2 22.5 1.0 C15 A:8U9503 4.0 15.3 1.0 CD1 A:LEU111 4.0 26.0 1.0 C19 A:8U9503 4.0 17.7 1.0 CD1 A:LEU369 4.1 24.1 1.0 O A:HOH655 4.1 26.9 1.0 CD2 A:LEU369 4.3 30.9 1.0 CB A:LEU369 4.3 24.7 1.0 CD1 A:LEU371 4.4 19.3 1.0 F3 A:8U9503 4.4 21.4 1.0 CG A:LEU369 4.5 27.1 1.0 C14 A:8U9503 4.5 16.2 1.0 CG A:LEU371 4.6 18.2 1.0 CD2 A:LEU371 4.6 19.1 1.0 CD2 A:LEU111 4.6 23.2 1.0 O A:LEU369 4.9 19.5 1.0 CG A:LEU111 5.0 23.6 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Lp-PLA2 in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:28.2 occ:1.00 CL1 B:8U9502 0.0 28.2 1.0 C17 B:8U9502 1.7 23.1 1.0 C16 B:8U9502 2.7 20.8 1.0 C18 B:8U9502 2.7 18.8 1.0 F2 B:8U9502 3.1 23.8 1.0 C21 B:8U9502 3.1 24.0 1.0 F1 B:8U9502 3.2 26.5 1.0 CD1 B:LEU111 3.9 26.5 1.0 C15 B:8U9502 4.0 19.2 1.0 C19 B:8U9502 4.0 22.3 1.0 CD1 B:LEU369 4.2 31.9 1.0 CD1 B:LEU371 4.2 25.4 1.0 CB B:LEU369 4.2 30.4 1.0 O B:HOH664 4.2 30.1 1.0 CD2 B:LEU369 4.4 34.6 1.0 CD2 B:LEU371 4.4 22.5 1.0 F3 B:8U9502 4.4 27.0 1.0 CG B:LEU369 4.5 33.1 1.0 CG B:LEU371 4.5 25.8 1.0 C14 B:8U9502 4.5 16.5 1.0 CD2 B:LEU111 4.7 27.2 1.0 O B:LEU369 4.7 28.2 1.0 CG B:LEU111 5.0 25.9 1.0

Q.Liu, F.Huang, X.Yuan, K.Wang, Y.Zou, J.Shen, Y.Xu. Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem. V. 60 10231 2017.
ISSN: ISSN 1520-4804
PubMed: 29193967
DOI: 10.1021/ACS.JMEDCHEM.7B01530