Calcium in PDB 1fx9: Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)

All present enzymatic activity of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions):
3.1.1.4;

The structure of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions), PDB code: 1fx9 was solved by Y.H.Pan, T.M.Epstein, M.K.Jain, B.J.Bahnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.00
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	64.987, 64.987, 62.766, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 22.2

The structure of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions) also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Calcium atom in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions) (pdb code 1fx9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions), PDB code: 1fx9:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca186 b:33.7 occ:1.00 O A:GLY30 2.8 42.8 1.0 O21 A:MJI193 2.8 70.1 1.0 O A:TYR28 2.8 18.5 1.0 OD1 A:ASP49 2.8 24.9 1.0 OD2 A:ASP49 2.9 30.7 1.0 O A:GLY32 3.0 58.8 1.0 CG A:ASP49 3.3 25.2 1.0 C A:GLY30 3.6 47.9 1.0 N A:GLY30 3.8 35.5 1.0 C A:TYR28 3.9 17.7 1.0 P2 A:MJI193 3.9 60.7 1.0 N A:GLY32 4.0 43.3 1.0 C A:GLY32 4.1 52.7 1.0 O22 A:MJI193 4.2 47.5 1.0 N A:LEU31 4.3 61.2 1.0 CA A:LEU31 4.3 61.3 1.0 O A:HOH207 4.3 21.6 1.0 O A:HOH196 4.3 34.5 1.0 CA A:GLY30 4.3 41.1 1.0 O2 A:MJI193 4.6 57.9 1.0 C A:LEU31 4.6 51.9 1.0 CA A:TYR28 4.6 21.7 1.0 C A:CYS29 4.7 27.2 1.0 CA A:GLY32 4.8 48.0 1.0 CB A:ASP49 4.8 23.5 1.0 CA A:CYS29 4.8 22.8 1.0 N A:CYS29 4.8 24.4 1.0

Calcium binding site 2 out of 2 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca187 b:10.2 occ:1.00 O B:TYR28 2.8 21.3 1.0 O B:GLY30 2.8 22.6 1.0 O B:GLY32 2.8 40.4 1.0 OD2 B:ASP49 2.8 26.7 1.0 OD1 B:ASP49 3.0 31.4 1.0 CG B:ASP49 3.3 40.2 1.0 C B:GLY32 3.6 46.7 1.0 C B:GLY30 3.8 37.7 1.0 O B:HOH248 3.8 50.9 1.0 C B:TYR28 3.9 21.2 1.0 O B:HOH205 4.1 44.9 1.0 N B:GLY32 4.1 39.4 1.0 N B:GLY30 4.2 18.3 1.0 C B:LEU31 4.2 30.5 1.0 O B:HOH201 4.3 24.6 1.0 CA B:TYR28 4.3 20.1 1.0 CA B:GLY32 4.3 36.4 1.0 N B:GLY33 4.5 54.0 1.0 O B:LEU31 4.5 39.7 1.0 CA B:GLY33 4.5 44.4 1.0 CB B:TYR28 4.6 19.3 1.0 CA B:GLY30 4.6 29.4 1.0 N B:LEU31 4.6 38.6 1.0 CA B:LEU31 4.7 40.2 1.0 CB B:ASP49 4.8 32.4 1.0 N B:CYS29 5.0 21.6 1.0

Y.H.Pan, T.M.Epstein, M.K.Jain, B.J.Bahnson. Five Coplanar Anion Binding Sites on One Face of Phospholipase A2: Relationship to Interface Binding. Biochemistry V. 40 609 2001.
ISSN: ISSN 0006-2960
PubMed: 11170377
DOI: 10.1021/BI002514G