Fluorine in PDB 5jvz: Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant

All present enzymatic activity of Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant:
1.14.99.1;

The structure of Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant, PDB code: 5jvz was solved by M.G.Malkowski, B.J.Orlando, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.62
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	119.923, 131.594, 179.981, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.9

The structure of Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant (pdb code 5jvz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant, PDB code: 5jvz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:57.8 occ:1.00 F A:FLP601 0.0 57.8 1.0 C11 A:FLP601 1.3 40.1 1.0 C10 A:FLP601 2.3 31.1 1.0 C6 A:FLP601 2.4 30.4 1.0 C2 A:FLP601 2.8 28.0 1.0 C1 A:FLP601 2.8 29.1 1.0 CD1 A:LEU353 3.1 37.1 1.0 C9 A:FLP601 3.6 34.6 1.0 C7 A:FLP601 3.6 30.4 1.0 CG1 A:VAL524 3.7 32.6 1.0 CG2 A:VAL524 3.9 33.1 1.0 C3 A:FLP601 4.0 27.1 1.0 C A:FLP601 4.0 25.4 1.0 C8 A:FLP601 4.1 39.0 1.0 CB A:VAL524 4.1 32.8 1.0 CA A:VAL524 4.2 32.4 1.0 CG A:LEU353 4.6 36.2 1.0 CD2 A:PHE519 4.6 32.7 1.0 CE2 A:PHE519 4.8 32.4 1.0 O A:VAL524 4.8 31.8 1.0 CA A:SER354 4.8 32.2 1.0 O A:LEU353 4.8 40.7 1.0 C12 A:FLP601 4.9 40.9 1.0 C4 A:FLP601 4.9 25.1 1.0 C5 A:FLP601 4.9 26.7 1.0 N A:SER354 5.0 32.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Flurbiprofen Bound to S121P Murine Cox-2 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:45.1 occ:1.00 F B:FLP601 0.0 45.1 1.0 C11 B:FLP601 1.3 38.0 1.0 C10 B:FLP601 2.3 40.4 1.0 C6 B:FLP601 2.4 34.6 1.0 C2 B:FLP601 2.8 29.0 1.0 C1 B:FLP601 2.8 36.6 1.0 CB B:SER531 3.2 32.5 1.0 CA B:ALA528 3.4 32.0 1.0 C9 B:FLP601 3.6 41.6 1.0 C7 B:FLP601 3.6 43.1 1.0 OG B:SER531 3.7 43.4 1.0 O B:ALA528 3.9 31.4 1.0 CB B:ALA528 3.9 32.6 1.0 C3 B:FLP601 3.9 24.1 1.0 C B:FLP601 4.0 31.4 1.0 O B:GLY527 4.1 32.4 1.0 C8 B:FLP601 4.1 38.4 1.0 CG1 B:VAL350 4.1 31.5 1.0 C B:ALA528 4.1 31.7 1.0 N B:ALA528 4.1 32.0 1.0 CG2 B:VAL350 4.2 30.7 1.0 CG B:LEU532 4.4 31.3 1.0 C B:GLY527 4.4 31.6 1.0 CA B:SER531 4.6 30.0 1.0 N B:LEU532 4.6 30.3 1.0 CD2 B:LEU532 4.7 31.1 1.0 CB B:VAL350 4.8 31.1 1.0 C12 B:FLP601 4.8 44.8 1.0 C4 B:FLP601 4.9 31.6 1.0 C5 B:FLP601 4.9 33.7 1.0 C B:SER531 5.0 30.0 1.0 C13 B:FLP601 5.0 41.1 1.0

L.Dong, C.Yuan, B.J.Orlando, M.G.Malkowski, W.L.Smith. Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves A Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem. V. 291 25641 2016.
ISSN: ESSN 1083-351X
PubMed: 27756840
DOI: 10.1074/JBC.M116.757310