Fluorine in PDB 5y5e: Crystal Structure of Phospholipase A2 with Inhibitor

All present enzymatic activity of Crystal Structure of Phospholipase A2 with Inhibitor:
3.1.1.4;

The structure of Crystal Structure of Phospholipase A2 with Inhibitor, PDB code: 5y5e was solved by S.Hou, J.Xu, T.Xu, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.78 / 1.80
Space group	P 21 2 2
Cell size a, b, c (Å), α, β, γ (°)	48.726, 61.063, 63.356, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22.5

The structure of Crystal Structure of Phospholipase A2 with Inhibitor also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Chlorine	(Cl)	5 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Phospholipase A2 with Inhibitor (pdb code 5y5e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Phospholipase A2 with Inhibitor, PDB code: 5y5e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Phospholipase A2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Phospholipase A2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:48.2 occ:0.68 FBD A:7W3202 0.0 48.2 0.7 CBB A:7W3202 1.4 49.7 0.7 FBE A:7W3202 2.2 51.2 0.7 FBC A:7W3202 2.2 52.2 0.7 CAW A:7W3202 2.3 50.1 0.7 CAV A:7W3202 3.1 48.9 0.7 CAU A:7W3202 3.2 48.3 0.7 CAX A:7W3202 3.4 48.8 0.7 CA A:GLY21 3.8 28.1 1.0 CAC A:7W3202 3.8 49.6 0.7 O A:GLY21 4.1 27.5 1.0 NAG A:7W3202 4.3 48.0 0.7 C A:GLY21 4.3 26.6 1.0 CBA A:7W3202 4.3 47.6 0.7 CAD A:7W3202 4.4 48.6 0.7 CAY A:7W3202 4.5 47.4 0.7 CAB A:7W3202 4.8 49.2 0.7 N A:GLY21 4.8 31.3 1.0 CAZ A:7W3202 4.9 47.3 0.7

Fluorine binding site 2 out of 3 in the Crystal Structure of Phospholipase A2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Phospholipase A2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:51.2 occ:0.68 FBE A:7W3202 0.0 51.2 0.7 CBB A:7W3202 1.3 49.7 0.7 FBC A:7W3202 2.1 52.2 0.7 FBD A:7W3202 2.2 48.2 0.7 CAW A:7W3202 2.2 50.1 0.7 CAV A:7W3202 3.0 48.9 0.7 CAU A:7W3202 3.1 48.3 0.7 CA A:GLY21 3.1 28.1 1.0 O A:ALA17 3.1 26.1 1.0 CAX A:7W3202 3.3 48.8 0.7 CA A:LEU18 3.5 35.6 1.0 N A:GLY21 3.5 31.3 1.0 C A:ALA17 3.5 31.1 1.0 N A:LEU18 3.7 32.4 1.0 C A:LEU18 4.2 34.0 1.0 C A:GLY21 4.2 26.6 1.0 O A:LEU18 4.2 34.4 1.0 CBA A:7W3202 4.3 47.6 0.7 CB A:ALA17 4.4 30.7 1.0 CAY A:7W3202 4.5 47.4 0.7 NAG A:7W3202 4.6 48.0 0.7 CB A:LEU18 4.6 40.3 1.0 CA A:ALA17 4.6 30.4 1.0 O A:GLY21 4.6 27.5 1.0 C A:TYR20 4.8 30.4 1.0 CD1 A:LEU18 4.9 44.7 1.0 CAZ A:7W3202 4.9 47.3 0.7 CG A:LEU18 4.9 43.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Phospholipase A2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Phospholipase A2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:52.2 occ:0.68 FBC A:7W3202 0.0 52.2 0.7 CBB A:7W3202 1.4 49.7 0.7 FBE A:7W3202 2.1 51.2 0.7 FBD A:7W3202 2.2 48.2 0.7 CAW A:7W3202 2.3 50.1 0.7 CAX A:7W3202 2.6 48.8 0.7 CAV A:7W3202 3.7 48.9 0.7 CAY A:7W3202 4.0 47.4 0.7 CD1 A:LEU18 4.4 44.7 1.0 CAU A:7W3202 4.4 48.3 0.7 CA A:LEU18 4.5 35.6 1.0 N A:LEU18 4.6 32.4 1.0 CG A:LEU18 4.7 43.9 1.0 C A:ALA17 4.8 31.1 1.0 CBA A:7W3202 4.8 47.6 0.7 O A:ALA17 4.8 26.1 1.0 CB A:ALA17 4.8 30.7 1.0 CAZ A:7W3202 4.9 47.3 0.7

S.Hou, T.Xu, J.Xu, L.Qu, Y.Xu, L.Chen, J.Liu. Structural Basis For Functional Selectivity and Ligand Recognition Revealed By Crystal Structures of Human Secreted Phospholipase A2GROUP Iie Sci Rep V. 7 10815 2017.
ISSN: ESSN 2045-2322
PubMed: 28883454
DOI: 10.1038/S41598-017-11219-8