Fluorine in PDB 1fxf: Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Phosphate Ions)

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

The structure of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Phosphate Ions), PDB code: 1fxf 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 / 1.85
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	65.039, 65.039, 62.752, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 26.8

The structure of Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Phosphate 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 + Phosphate Ions) (pdb code 1fxf). 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 + Phosphate Ions), PDB code: 1fxf:
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 + Phosphate 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 + Phosphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ A:F297 b:89.6 occ:1.00 F31 A:MJI297 0.0 89.6 1.0 C32 A:MJI297 1.3 47.2 1.0 F33 A:MJI297 2.2 47.1 1.0 F32 A:MJI297 2.2 31.7 1.0 C31 A:MJI297 2.3 35.8 1.0 CE2 A:PHE5 2.5 24.2 1.0 CD2 A:PHE5 2.8 25.6 1.0 O3 A:MJI297 3.1 39.6 1.0 CZ A:PHE5 3.2 24.5 1.0 CD1 A:ILE9 3.5 15.2 1.0 CG A:PHE5 3.7 16.1 1.0 O23 A:MJI297 3.7 28.3 1.0 C2P A:MJI297 3.8 26.9 1.0 CE1 A:PHE5 4.0 25.3 1.0 CD1 A:PHE5 4.2 25.6 1.0 C3 A:MJI297 4.3 39.4 1.0 CD1 A:LEU2 4.5 26.3 1.0 OH A:TYR69 4.6 21.9 1.0 CB A:PHE5 4.7 21.0 1.0 C2 A:MJI297 4.9 37.9 1.0 CG1 A:ILE9 4.9 36.7 1.0 CE2 A:PHE106 5.0 19.2 1.0

Fluorine binding site 2 out of 3 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Phosphate 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 + Phosphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ A:F297 b:31.7 occ:1.00 F32 A:MJI297 0.0 31.7 1.0 C32 A:MJI297 1.3 47.2 1.0 F31 A:MJI297 2.2 89.6 1.0 F33 A:MJI297 2.2 47.1 1.0 C31 A:MJI297 2.3 35.8 1.0 O3 A:MJI297 3.4 39.6 1.0 CD1 A:ILE9 3.7 15.2 1.0 CD1 A:LEU19 3.9 21.9 1.0 CB A:PRO18 3.9 17.6 1.0 C A:PRO18 4.1 19.9 1.0 O A:PRO18 4.2 21.8 1.0 N A:LEU19 4.3 17.2 1.0 C3 A:MJI297 4.5 39.4 1.0 CA A:PRO18 4.6 19.7 1.0 CA A:LEU19 4.6 24.7 1.0 CE2 A:PHE5 4.6 24.2 1.0 CB A:ARG6 4.7 23.2 1.0 CA A:ARG6 4.8 15.8 1.0 CD2 A:PHE5 4.8 25.6 1.0 C2P A:MJI297 4.9 26.9 1.0

Fluorine binding site 3 out of 3 in the Carboxylic Ester Hydrolase Complex (Dimeric PLA2 + MJ33 Inhibitor + Phosphate 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 + Phosphate Ions) within 5.0Å range: probe atom residue distance (Å) B Occ A:F297 b:47.1 occ:1.00 F33 A:MJI297 0.0 47.1 1.0 C32 A:MJI297 1.3 47.2 1.0 F31 A:MJI297 2.2 89.6 1.0 F32 A:MJI297 2.2 31.7 1.0 C31 A:MJI297 2.4 35.8 1.0 O3 A:MJI297 2.5 39.6 1.0 C2P A:MJI297 2.9 26.9 1.0 O23 A:MJI297 3.5 28.3 1.0 CB A:PHE22 3.9 35.7 1.0 C3 A:MJI297 3.9 39.4 1.0 CD1 A:ILE9 4.1 15.2 1.0 O A:PHE22 4.1 54.1 1.0 CE2 A:PHE5 4.1 24.2 1.0 C A:PHE22 4.2 41.4 1.0 CE2 A:PHE106 4.4 19.2 1.0 CZ A:PHE5 4.5 24.5 1.0 O A:PRO18 4.5 21.8 1.0 N A:ASN23 4.5 27.1 1.0 O2 A:MJI297 4.7 36.9 1.0 CA A:PHE22 4.7 43.6 1.0 C2 A:MJI297 4.7 37.9 1.0 CZ A:PHE106 4.8 27.8 1.0 CD2 A:PHE5 4.8 25.6 1.0 P2 A:MJI297 4.9 33.9 1.0 CA A:ASN23 5.0 30.6 1.0 CG A:PHE22 5.0 35.0 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