Fluorine in PDB 4rrx: Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

All present enzymatic activity of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib:
1.14.99.1;

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx was solved by S.Xu, A.L.Blobaum, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 2.78
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	180.985, 132.433, 120.354, 90.00, 90.00, 90.00
R / Rfree (%)	24.9 / 27.7

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib (pdb code 4rrx). 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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:19.7 occ:1.00 FAD A:LUR706 0.0 19.7 1.0 CAP A:LUR706 1.3 18.7 1.0 CAG A:LUR706 2.4 15.2 1.0 CAT A:LUR706 2.5 19.5 1.0 NAM A:LUR706 2.9 10.8 1.0 CD1 A:LEU352 3.1 51.8 1.0 CAS A:LUR706 3.2 4.2 1.0 CAJ A:LUR706 3.3 3.6 1.0 CAF A:LUR706 3.6 15.6 1.0 CAQ A:LUR706 3.8 19.2 1.0 CG2 A:VAL523 4.1 38.4 1.0 CAH A:LUR706 4.2 16.5 1.0 CG1 A:VAL523 4.2 38.2 1.0 CAR A:LUR706 4.2 3.1 1.0 CA A:SER353 4.3 37.9 1.0 CAI A:LUR706 4.3 3.6 1.0 CG A:LEU352 4.3 36.7 1.0 N A:SER353 4.3 36.0 1.0 O A:LEU352 4.4 50.5 1.0 C A:LEU352 4.4 38.0 1.0 CD2 A:PHE518 4.6 37.5 1.0 CB A:VAL523 4.6 38.4 1.0 CB A:SER353 4.7 39.0 1.0 CD2 A:LEU352 4.7 36.8 1.0 CB A:LEU352 4.7 37.7 1.0 CE2 A:PHE518 4.7 36.9 1.0 CAL A:LUR706 4.9 2.0 1.0 CA A:VAL523 5.0 37.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range: probe atom residue distance (Å) B Occ B:F706 b:24.0 occ:1.00 FAD B:LUR706 0.0 24.0 1.0 CAP B:LUR706 1.3 28.2 1.0 CAG B:LUR706 2.4 30.5 1.0 CAT B:LUR706 2.5 28.9 1.0 NAM B:LUR706 2.9 27.9 1.0 CD1 B:LEU352 3.2 57.4 1.0 CAS B:LUR706 3.2 25.0 1.0 CAJ B:LUR706 3.2 22.2 1.0 CAF B:LUR706 3.6 32.8 1.0 CAQ B:LUR706 3.8 33.0 1.0 CG2 B:VAL523 4.1 42.1 1.0 CAH B:LUR706 4.2 39.1 1.0 CG1 B:VAL523 4.2 51.0 1.0 CA B:SER353 4.3 44.8 1.0 CAI B:LUR706 4.3 22.3 1.0 O B:LEU352 4.3 45.5 1.0 N B:SER353 4.3 53.8 1.0 CG B:LEU352 4.4 64.7 1.0 CAR B:LUR706 4.4 25.9 1.0 C B:LEU352 4.4 44.8 1.0 CD2 B:PHE518 4.5 40.3 1.0 CB B:VAL523 4.6 41.8 1.0 CE2 B:PHE518 4.7 39.2 1.0 CB B:SER353 4.7 44.2 1.0 CD2 B:LEU352 4.7 42.0 1.0 CB B:LEU352 4.7 43.7 1.0 CA B:VAL523 5.0 40.3 1.0

A.L.Blobaum, S.Xu, S.W.Rowlinson, K.C.Duggan, S.Banerjee, S.N.Kudalkar, W.R.Birmingham, K.Ghebreselasie, L.J.Marnett. Action at A Distance: Mutations of Peripheral Residues Transform Rapid Reversible Inhibitors to Slow, Tight Binders of Cyclooxygenase-2. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.635987