Fluorine in PDB 1hn4: Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium

All present enzymatic activity of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium:
3.1.1.4;

The structure of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium, PDB code: 1hn4 was solved by T.M.Epstein, Y.H.Pan, 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)	20.00 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.488, 54.852, 56.896, 90.00, 104.06, 90.00
R / Rfree (%)	21.5 / 23.9

The structure of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium (pdb code 1hn4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium, PDB code: 1hn4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:F397 b:25.7 occ:1.00 F31 A:MJI397 0.0 25.7 1.0 C32 A:MJI397 1.4 25.2 1.0 F33 A:MJI397 2.2 25.5 1.0 F32 A:MJI397 2.2 25.6 1.0 C31 A:MJI397 2.4 24.7 1.0 O3 A:MJI397 2.8 23.8 1.0 CG A:TYR52 3.3 20.5 1.0 CD2 A:TYR52 3.4 20.9 1.0 O A:HOH540 3.6 27.6 1.0 O A:HOH534 3.6 34.6 1.0 CD1 A:TYR52 3.6 20.8 1.0 CB A:TYR52 3.7 19.6 1.0 CD1 A:ILE-4 3.8 27.8 1.0 CE2 A:TYR52 3.9 21.6 1.0 C3 A:MJI397 4.0 22.2 1.0 CE1 A:TYR52 4.1 21.4 1.0 CZ A:TYR52 4.2 21.5 1.0 CE1 A:HIS48 4.5 12.8 1.0 CG1 A:ILE-4 4.6 27.1 1.0 NE2 A:HIS48 4.6 13.0 1.0 CB A:ILE-4 4.9 26.8 1.0 ND1 A:HIS48 5.0 13.3 1.0

Fluorine binding site 2 out of 3 in the Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:F397 b:25.6 occ:1.00 F32 A:MJI397 0.0 25.6 1.0 C32 A:MJI397 1.4 25.2 1.0 F33 A:MJI397 2.1 25.5 1.0 F31 A:MJI397 2.2 25.7 1.0 C31 A:MJI397 2.4 24.7 1.0 O3 A:MJI397 2.9 23.8 1.0 CE1 A:HIS48 3.3 12.8 1.0 ND1 A:HIS48 3.3 13.3 1.0 OD1 A:ASP49 3.4 14.7 1.0 NE2 A:HIS48 3.4 13.0 1.0 O A:HIS48 3.5 13.2 1.0 CG A:HIS48 3.5 12.9 1.0 CD2 A:HIS48 3.5 12.9 1.0 CB A:TYR52 3.6 19.6 1.0 C A:HIS48 3.7 13.8 1.0 CA A:ASP49 3.8 14.6 1.0 N A:ASP49 3.9 14.0 1.0 CG A:TYR52 4.1 20.5 1.0 C3 A:MJI397 4.3 22.2 1.0 CB A:HIS48 4.3 13.3 1.0 CG A:ASP49 4.4 14.8 1.0 O A:HOH540 4.6 27.6 1.0 O2 A:MJI397 4.6 18.9 1.0 O22 A:MJI397 4.6 17.1 1.0 CD1 A:TYR52 4.6 20.8 1.0 CD2 A:TYR52 4.6 20.9 1.0 CA A:HIS48 4.6 13.5 1.0 CB A:ASP49 4.7 14.7 1.0 C A:ASP49 4.8 15.0 1.0 CA A:TYR52 4.9 19.2 1.0 P2 A:MJI397 4.9 16.9 1.0 O A:HOH408 4.9 21.3 1.0 O21 A:MJI397 4.9 16.9 1.0 C2 A:MJI397 4.9 20.8 1.0 O A:ASP49 5.0 14.7 1.0 N A:TYR52 5.0 18.1 1.0

Fluorine binding site 3 out of 3 in the Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Prophospholipase A2 Dimer Complexed with MJ33, Sulfate, and Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:F397 b:25.5 occ:1.00 F33 A:MJI397 0.0 25.5 1.0 C32 A:MJI397 1.3 25.2 1.0 F32 A:MJI397 2.1 25.6 1.0 F31 A:MJI397 2.2 25.7 1.0 C31 A:MJI397 2.3 24.7 1.0 O A:HOH480 3.4 29.5 1.0 CB A:TYR52 3.4 19.6 1.0 CD2 A:TYR52 3.5 20.9 1.0 O A:HOH466 3.5 27.5 1.0 O3 A:MJI397 3.5 23.8 1.0 OD1 A:ASP49 3.5 14.7 1.0 CG A:TYR52 3.6 20.5 1.0 O A:HOH408 3.8 21.3 1.0 CA A:ASP49 3.8 14.6 1.0 CG A:ASP49 4.1 14.8 1.0 CB A:ASP49 4.3 14.7 1.0 CE2 A:TYR52 4.4 21.6 1.0 O A:ASP49 4.4 14.7 1.0 CD1 A:TYR52 4.6 20.8 1.0 C3 A:MJI397 4.6 22.2 1.0 O A:HIS48 4.6 13.2 1.0 N A:ASP49 4.6 14.0 1.0 C A:ASP49 4.6 15.0 1.0 CA A:TYR52 4.9 19.2 1.0 C A:HIS48 4.9 13.8 1.0

T.M.Epstein, B.Z.Yu, Y.H.Pan, S.P.Tutton, B.P.Maliwal, M.K.Jain, B.J.Bahnson. The Basis For K(Cat) Impairment in Prophospholipase A(2) From the Anion-Assisted Dimer Structure. Biochemistry V. 40 11411 2001.
ISSN: ISSN 0006-2960
PubMed: 11560489
DOI: 10.1021/BI011228H