Fluorine in PDB 1fdk: Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex)

All present enzymatic activity of Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex):
3.1.1.4;

The structure of Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex), PDB code: 1fdk was solved by M.Sundaralingam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.91
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	46.360, 46.360, 102.560, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 28

The structure of Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex) also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex) (pdb code 1fdk). 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 (PLA2-MJ33 Inhibitor Complex), PDB code: 1fdk:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex)


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 (PLA2-MJ33 Inhibitor Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F150 b:51.2 occ:1.00 F31 A:GLE150 0.0 51.2 1.0 C32 A:GLE150 1.5 51.2 1.0 F32 A:GLE150 2.4 52.8 1.0 F33 A:GLE150 2.5 50.8 1.0 C31 A:GLE150 2.6 49.5 1.0 O3 A:GLE150 2.7 49.9 1.0 O A:PRO18 3.2 17.9 1.0 C3 A:GLE150 3.3 46.6 1.0 CD2 A:LEU19 3.4 31.1 1.0 CA A:LEU19 3.5 18.8 1.0 N A:ASN23 3.5 26.2 1.0 CB A:ASN23 3.6 28.7 1.0 C A:PRO18 3.7 18.6 1.0 CA A:ASN23 3.8 26.9 1.0 N A:LEU19 3.9 18.1 1.0 C A:PHE22 4.0 26.5 1.0 C A:LEU19 4.2 18.0 1.0 O A:LEU19 4.3 19.3 1.0 CB A:PHE22 4.3 22.4 1.0 CG A:ASN23 4.4 31.5 1.0 CB A:LEU19 4.4 23.0 1.0 CA A:PHE22 4.5 24.7 1.0 O A:PHE22 4.5 30.7 1.0 CG A:LEU19 4.6 27.8 1.0 OD1 A:ASN23 4.8 36.0 1.0 N A:PHE22 4.8 22.7 1.0 CA A:PRO18 4.8 19.1 1.0 C2 A:GLE150 4.8 45.0 1.0 CB A:PRO18 4.8 20.6 1.0

Fluorine binding site 2 out of 3 in the Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex)


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 (PLA2-MJ33 Inhibitor Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F150 b:52.8 occ:1.00 F32 A:GLE150 0.0 52.8 1.0 C32 A:GLE150 1.5 51.2 1.0 F31 A:GLE150 2.4 51.2 1.0 F33 A:GLE150 2.4 50.8 1.0 C31 A:GLE150 2.5 49.5 1.0 O A:PRO18 3.1 17.9 1.0 CB A:PRO18 3.3 20.6 1.0 CD1 A:ILE9 3.3 7.9 1.0 C A:PRO18 3.4 18.6 1.0 CB A:PHE22 3.4 22.4 1.0 O3 A:GLE150 3.5 49.9 1.0 CA A:PRO18 3.7 19.1 1.0 CD2 A:PHE22 3.9 18.4 1.0 N A:LEU19 4.1 18.1 1.0 CG A:PHE22 4.1 21.5 1.0 CE2 A:PHE106 4.3 19.1 1.0 CA A:PHE22 4.4 24.7 1.0 CA A:LEU19 4.5 18.8 1.0 C3 A:GLE150 4.5 46.6 1.0 C A:PHE22 4.6 26.5 1.0 CG1 A:ILE9 4.6 10.5 1.0 N A:PHE22 4.6 22.7 1.0 CG A:PRO18 4.7 20.8 1.0 N A:ASN23 4.7 26.2 1.0 CD2 A:PHE106 5.0 20.1 1.0

Fluorine binding site 3 out of 3 in the Carboxylic Ester Hydrolase (PLA2-MJ33 Inhibitor Complex)


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 (PLA2-MJ33 Inhibitor Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F150 b:50.8 occ:1.00 F33 A:GLE150 0.0 50.8 1.0 C32 A:GLE150 1.5 51.2 1.0 F32 A:GLE150 2.4 52.8 1.0 F31 A:GLE150 2.5 51.2 1.0 C31 A:GLE150 2.6 49.5 1.0 O3 A:GLE150 3.6 49.9 1.0 C3 A:GLE150 3.8 46.6 1.0 CD2 A:LEU19 4.1 31.1 1.0 CB A:PRO18 4.2 20.6 1.0 CD1 A:ILE9 4.2 7.9 1.0 OD1 A:ASN6 4.2 30.1 1.0 N A:LEU19 4.2 18.1 1.0 CA A:LEU19 4.3 18.8 1.0 C A:PRO18 4.3 18.6 1.0 CA A:ASN6 4.4 19.2 1.0 O A:PRO18 4.4 17.9 1.0 CD2 A:PHE5 4.4 15.3 1.0 CD2 A:LEU2 4.5 35.2 1.0 CB A:ASN6 4.5 24.1 1.0 N A:ASN6 4.6 19.6 1.0 CB A:LEU19 4.7 23.0 1.0 CE2 A:PHE5 4.8 13.1 1.0 CG A:ASN6 4.8 27.6 1.0 CA A:PRO18 4.9 19.1 1.0 CG A:PHE5 5.0 16.2 1.0 O A:LEU2 5.0 22.3 1.0 CG A:LEU19 5.0 27.8 1.0

K.Sekar, S.Eswaramoorthy, M.K.Jain, M.Sundaralingam. Crystal Structure of the Complex of Bovine Pancreatic Phospholipase A2 with the Inhibitor 1-Hexadecyl-3-(Trifluoroethyl)-Sn-Glycero-2-Phosphomethanol, . Biochemistry V. 36 14186 1997.
ISSN: ISSN 0006-2960
PubMed: 9369492
DOI: 10.1021/BI971370B