Fluorine 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:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions), PDB code: 1fx9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F193 b:0.9 occ:1.00 F31 A:MJI193 0.0 0.9 1.0 C32 A:MJI193 1.3 44.7 1.0 F32 A:MJI193 2.1 52.6 1.0 F33 A:MJI193 2.2 53.8 1.0 C31 A:MJI193 2.3 46.7 1.0 CE2 A:PHE5 2.7 18.9 1.0 CD2 A:PHE5 3.0 19.2 1.0 O23 A:MJI193 3.3 62.0 1.0 CD1 A:ILE9 3.4 31.1 1.0 CZ A:PHE5 3.4 23.6 1.0 O3 A:MJI193 3.5 57.0 1.0 C2P A:MJI193 3.7 41.5 1.0 CG A:PHE5 3.9 19.9 1.0 CE1 A:PHE5 4.3 14.1 1.0 C2 A:MJI193 4.4 53.8 1.0 CE2 A:PHE106 4.5 29.9 1.0 CD1 A:PHE5 4.5 13.4 1.0 C3 A:MJI193 4.6 54.4 1.0 P2 A:MJI193 4.6 60.7 1.0 CG1 A:ILE9 4.7 31.5 1.0 OH A:TYR69 4.7 37.9 1.0 O2 A:MJI193 4.8 57.9 1.0 CD1 A:LEU2 4.8 26.3 1.0 CB A:PHE5 4.9 33.8 1.0 O22 A:MJI193 5.0 47.5 1.0 CZ A:PHE106 5.0 25.0 1.0

Fluorine binding site 2 out of 3 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F193 b:52.6 occ:1.00 F32 A:MJI193 0.0 52.6 1.0 C32 A:MJI193 1.3 44.7 1.0 F33 A:MJI193 2.1 53.8 1.0 F31 A:MJI193 2.1 0.9 1.0 C31 A:MJI193 2.3 46.7 1.0 O3 A:MJI193 3.0 57.0 1.0 CD1 A:ILE9 3.6 31.1 1.0 CB A:PRO18 4.0 22.3 1.0 CD1 A:LEU19 4.1 20.5 1.0 O A:PRO18 4.1 29.2 1.0 C A:PRO18 4.2 26.0 1.0 C3 A:MJI193 4.3 54.4 1.0 N A:LEU19 4.5 29.4 1.0 CA A:PRO18 4.6 20.2 1.0 CD2 A:PHE5 4.7 19.2 1.0 CE2 A:PHE5 4.7 18.9 1.0 CA A:ARG6 4.7 22.1 1.0 C2 A:MJI193 4.7 53.8 1.0 CB A:ARG6 4.7 17.2 1.0 CA A:LEU19 4.8 27.7 1.0 O23 A:MJI193 4.8 62.0 1.0 CD1 A:LEU2 4.8 26.3 1.0 CB A:PHE22 4.9 33.9 1.0 C2P A:MJI193 5.0 41.5 1.0

Fluorine binding site 3 out of 3 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Sulphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ A:F193 b:53.8 occ:1.00 F33 A:MJI193 0.0 53.8 1.0 C32 A:MJI193 1.3 44.7 1.0 F32 A:MJI193 2.1 52.6 1.0 F31 A:MJI193 2.2 0.9 1.0 C31 A:MJI193 2.3 46.7 1.0 O3 A:MJI193 2.6 57.0 1.0 C2P A:MJI193 3.1 41.5 1.0 CB A:PHE22 3.2 33.9 1.0 O23 A:MJI193 3.5 62.0 1.0 O A:PRO18 3.8 29.2 1.0 C3 A:MJI193 3.9 54.4 1.0 CD1 A:ILE9 4.0 31.1 1.0 C A:PHE22 4.1 41.2 1.0 O A:PHE22 4.2 50.4 1.0 CA A:PHE22 4.3 33.0 1.0 CG A:PHE22 4.3 36.2 1.0 C2 A:MJI193 4.3 53.8 1.0 N A:ASN23 4.3 37.3 1.0 CE2 A:PHE106 4.4 29.9 1.0 CD2 A:PHE22 4.4 36.5 1.0 C A:PRO18 4.5 26.0 1.0 O2 A:MJI193 4.5 57.9 1.0 CE2 A:PHE5 4.6 18.9 1.0 P2 A:MJI193 4.7 60.7 1.0 CA A:ASN23 4.9 46.0 1.0 CB A:ASN23 4.9 52.6 1.0 CZ A:PHE106 4.9 25.0 1.0 N A:PHE22 4.9 32.8 1.0 CB A:PRO18 5.0 22.3 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