Fluorine in PDB 4fm5: X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2

All present enzymatic activity of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2:
1.14.99.1;

The structure of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2, PDB code: 4fm5 was solved by S.Xu, S.Banerjee, M.A.Windsor, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.86 / 2.81
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	181.632, 135.696, 125.150, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 29

The structure of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Fluorine atom in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 (pdb code 4fm5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2, PDB code: 4fm5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:51.4 occ:1.00 F A:DF0706 0.0 51.4 1.0 C A:DF0706 1.3 50.6 1.0 C1 A:DF0706 2.4 50.2 1.0 C5 A:DF0706 2.4 48.9 1.0 C8 A:DF0706 2.8 49.8 1.0 C13 A:DF0706 2.8 47.0 1.0 CD1 A:LEU352 2.9 36.1 1.0 C2 A:DF0706 3.6 48.1 1.0 C4 A:DF0706 3.7 49.1 1.0 CG1 A:VAL523 3.8 37.0 1.0 C9 A:DF0706 3.9 49.1 1.0 C12 A:DF0706 3.9 47.1 1.0 CG2 A:VAL523 4.0 39.6 1.0 C3 A:DF0706 4.1 47.5 1.0 CB A:VAL523 4.2 42.5 1.0 CA A:VAL523 4.3 45.2 1.0 CG A:LEU352 4.3 39.5 1.0 O A:VAL523 4.6 45.6 1.0 CA A:SER353 4.7 46.0 1.0 C10 A:DF0706 4.8 50.4 1.0 CB A:ALA527 4.8 40.5 1.0 C11 A:DF0706 4.8 48.7 1.0 CB A:SER353 4.9 44.9 1.0 O A:LEU352 4.9 42.1 1.0 C A:VAL523 4.9 45.0 1.0 N A:SER353 5.0 42.4 1.0 C6 A:DF0706 5.0 54.3 1.0 CG1 A:VAL349 5.0 31.9 1.0

Fluorine binding site 2 out of 4 in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F705 b:53.7 occ:1.00 F B:DF0705 0.0 53.7 1.0 C B:DF0705 1.3 50.4 1.0 C1 B:DF0705 2.4 49.2 1.0 C5 B:DF0705 2.4 46.9 1.0 C13 B:DF0705 2.7 39.5 1.0 C8 B:DF0705 2.8 43.7 1.0 CD1 B:LEU352 3.3 36.5 1.0 C2 B:DF0705 3.6 50.9 1.0 C4 B:DF0705 3.7 46.3 1.0 CG1 B:VAL523 3.8 31.1 1.0 C12 B:DF0705 4.0 38.1 1.0 C9 B:DF0705 4.1 41.6 1.0 CA B:VAL523 4.1 30.5 1.0 C3 B:DF0705 4.1 49.7 1.0 CG2 B:VAL523 4.1 29.5 1.0 CB B:VAL523 4.2 30.5 1.0 O B:VAL523 4.4 33.1 1.0 CG B:LEU352 4.7 37.3 1.0 C B:VAL523 4.7 31.3 1.0 CB B:ALA527 4.8 40.8 1.0 CA B:SER353 4.9 32.3 1.0 C6 B:DF0705 4.9 49.9 1.0 C11 B:DF0705 4.9 37.5 1.0 C10 B:DF0705 5.0 38.3 1.0

Fluorine binding site 3 out of 4 in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 within 5.0Å range: probe atom residue distance (Å) B Occ C:F706 b:48.1 occ:1.00 F C:DF0706 0.0 48.1 1.0 C C:DF0706 1.3 43.8 1.0 C1 C:DF0706 2.4 42.3 1.0 C5 C:DF0706 2.4 41.9 1.0 C8 C:DF0706 2.8 41.1 1.0 C13 C:DF0706 3.0 43.1 1.0 CD1 C:LEU352 3.0 39.3 1.0 C2 C:DF0706 3.6 43.8 1.0 C4 C:DF0706 3.7 43.7 1.0 C9 C:DF0706 4.0 42.3 1.0 C3 C:DF0706 4.1 43.1 1.0 C12 C:DF0706 4.2 41.9 1.0 CG1 C:VAL523 4.2 40.5 1.0 CG2 C:VAL523 4.2 42.7 1.0 CG C:LEU352 4.4 39.8 1.0 CA C:VAL523 4.5 41.2 1.0 CB C:VAL523 4.5 42.6 1.0 O C:VAL523 4.7 39.1 1.0 CA C:SER353 4.7 47.6 1.0 CG1 C:VAL349 4.8 31.3 1.0 CB C:ALA527 4.8 33.4 1.0 CB C:SER353 4.9 50.9 1.0 C10 C:DF0706 4.9 43.8 1.0 O C:LEU352 4.9 45.5 1.0 C6 C:DF0706 5.0 45.9 1.0 O1 C:DF0706 5.0 48.1 1.0

Fluorine binding site 4 out of 4 in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2 within 5.0Å range: probe atom residue distance (Å) B Occ D:F705 b:40.9 occ:1.00 F D:DF0705 0.0 40.9 1.0 C D:DF0705 1.3 38.2 1.0 C5 D:DF0705 2.4 37.1 1.0 C1 D:DF0705 2.4 37.7 1.0 C13 D:DF0705 2.8 34.1 1.0 C8 D:DF0705 2.8 36.8 1.0 CD1 D:LEU352 3.1 41.4 1.0 C4 D:DF0705 3.6 37.8 1.0 C2 D:DF0705 3.6 38.3 1.0 C12 D:DF0705 3.9 35.2 1.0 C9 D:DF0705 4.0 37.0 1.0 C3 D:DF0705 4.1 39.7 1.0 CG2 D:VAL523 4.1 35.8 1.0 CA D:VAL523 4.4 37.8 1.0 CG D:LEU352 4.4 41.6 1.0 CG1 D:VAL523 4.5 35.9 1.0 CB D:VAL523 4.5 37.5 1.0 CB D:ALA527 4.6 29.1 1.0 O D:VAL523 4.7 43.6 1.0 CD2 D:LEU352 4.7 41.4 1.0 C6 D:DF0705 4.9 40.6 1.0 C11 D:DF0705 4.9 35.7 1.0 C10 D:DF0705 4.9 35.7 1.0 CG1 D:VAL349 4.9 26.7 1.0 CA D:ALA527 5.0 30.3 1.0 CA D:SER353 5.0 41.2 1.0 N D:ALA527 5.0 30.0 1.0

M.A.Windsor, D.J.Hermanson, P.J.Kingsley, S.Xu, B.C.Crews, W.Ho, C.M.Keenan, S.Banerjee, K.A.Sharkey, L.J.Marnett. Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes. Acs Med Chem Lett V. 3 759 2012.
ISSN: ISSN 1948-5875
PubMed: 22984634
DOI: 10.1021/ML3001616