Iron 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:

Fluorine

(F)

4 atoms

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the X-Ray Structure of Des-Methylflurbiprofen Bound to Murine Cox-2, PDB code: 4fm5:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron 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 Iron with other atoms in the Fe 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:Fe705 b:49.1 occ:1.00 FE A:HEM705 0.0 49.1 1.0 NC A:HEM705 2.0 42.7 1.0 NA A:HEM705 2.0 46.7 1.0 ND A:HEM705 2.1 51.8 1.0 NB A:HEM705 2.1 44.7 1.0 NE2 A:HIS388 2.2 31.4 1.0 CD2 A:HIS388 3.0 31.6 1.0 C4A A:HEM705 3.0 44.0 1.0 C1C A:HEM705 3.0 39.5 1.0 C4C A:HEM705 3.1 38.7 1.0 C1A A:HEM705 3.1 50.7 1.0 C4B A:HEM705 3.1 44.9 1.0 CE1 A:HIS388 3.1 31.8 1.0 C1D A:HEM705 3.1 50.2 1.0 C4D A:HEM705 3.2 55.5 1.0 C1B A:HEM705 3.2 44.3 1.0 CHC A:HEM705 3.5 41.2 1.0 CHD A:HEM705 3.5 42.8 1.0 CHB A:HEM705 3.5 42.0 1.0 CHA A:HEM705 3.6 55.1 1.0 CG A:HIS388 4.2 31.9 1.0 ND1 A:HIS388 4.2 31.6 1.0 C3C A:HEM705 4.3 36.0 1.0 C3A A:HEM705 4.3 46.7 1.0 C2C A:HEM705 4.3 36.6 1.0 C2A A:HEM705 4.3 52.8 1.0 NE2 A:GLN203 4.4 42.6 1.0 C3B A:HEM705 4.4 47.5 1.0 C2D A:HEM705 4.5 50.6 1.0 C3D A:HEM705 4.5 54.9 1.0 C2B A:HEM705 4.5 44.7 1.0 NE2 A:HIS207 4.8 41.3 1.0 CE1 A:HIS207 4.9 42.8 1.0 CG1 A:VAL447 5.0 37.0 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe704 b:47.2 occ:1.00 FE B:HEM704 0.0 47.2 1.0 NC B:HEM704 2.0 46.6 1.0 NE2 B:HIS388 2.0 52.6 1.0 NA B:HEM704 2.0 52.4 1.0 ND B:HEM704 2.1 43.5 1.0 NB B:HEM704 2.1 48.0 1.0 CD2 B:HIS388 2.9 48.8 1.0 CE1 B:HIS388 3.0 51.4 1.0 C4C B:HEM704 3.0 44.9 1.0 C1C B:HEM704 3.0 43.8 1.0 C4A B:HEM704 3.1 51.5 1.0 C1D B:HEM704 3.1 43.8 1.0 C1A B:HEM704 3.1 54.8 1.0 C4B B:HEM704 3.2 46.3 1.0 C4D B:HEM704 3.2 44.6 1.0 C1B B:HEM704 3.2 49.5 1.0 CHD B:HEM704 3.4 44.8 1.0 CHC B:HEM704 3.5 43.7 1.0 CHB B:HEM704 3.5 50.4 1.0 CHA B:HEM704 3.6 50.6 1.0 CG B:HIS388 4.0 47.9 1.0 ND1 B:HIS388 4.0 49.8 1.0 C3C B:HEM704 4.2 41.4 1.0 C2C B:HEM704 4.3 41.9 1.0 NE2 B:GLN203 4.3 27.3 1.0 C3A B:HEM704 4.4 51.6 1.0 C2A B:HEM704 4.4 55.6 1.0 C2D B:HEM704 4.5 43.2 1.0 C3D B:HEM704 4.5 43.1 1.0 C3B B:HEM704 4.5 47.8 1.0 C2B B:HEM704 4.5 48.9 1.0 NE2 B:HIS207 4.7 41.7 1.0 CE1 B:HIS207 4.8 40.4 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe705 b:45.4 occ:1.00 FE C:HEM705 0.0 45.4 1.0 NC C:HEM705 2.0 43.2 1.0 NA C:HEM705 2.0 43.1 1.0 NE2 C:HIS388 2.0 47.7 1.0 ND C:HEM705 2.1 48.2 1.0 NB C:HEM705 2.1 42.6 1.0 CD2 C:HIS388 2.9 44.2 1.0 C4C C:HEM705 3.0 42.5 1.0 C1C C:HEM705 3.0 41.5 1.0 C4A C:HEM705 3.1 42.3 1.0 C1A C:HEM705 3.1 44.5 1.0 CE1 C:HIS388 3.1 45.3 1.0 C1D C:HEM705 3.1 48.2 1.0 C4D C:HEM705 3.1 50.5 1.0 C4B C:HEM705 3.1 44.4 1.0 C1B C:HEM705 3.2 41.5 1.0 CHD C:HEM705 3.4 45.2 1.0 CHA C:HEM705 3.5 48.3 1.0 CHC C:HEM705 3.5 43.1 1.0 CHB C:HEM705 3.6 40.3 1.0 CG C:HIS388 4.1 40.3 1.0 ND1 C:HIS388 4.1 43.0 1.0 C3C C:HEM705 4.2 38.2 1.0 C2C C:HEM705 4.3 37.6 1.0 C3A C:HEM705 4.3 43.1 1.0 C2A C:HEM705 4.4 47.0 1.0 C2D C:HEM705 4.4 48.9 1.0 C3D C:HEM705 4.4 50.4 1.0 C3B C:HEM705 4.5 44.6 1.0 C2B C:HEM705 4.5 40.6 1.0 NE2 C:GLN203 4.8 40.0 1.0 NE2 C:HIS207 4.9 39.4 1.0 CG1 C:VAL447 5.0 38.3 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe704 b:42.1 occ:1.00 FE D:HEM704 0.0 42.1 1.0 NA D:HEM704 2.0 49.5 1.0 NC D:HEM704 2.0 46.8 1.0 NE2 D:HIS388 2.0 39.0 1.0 ND D:HEM704 2.1 45.7 1.0 NB D:HEM704 2.1 50.5 1.0 CD2 D:HIS388 2.9 37.1 1.0 CE1 D:HIS388 3.0 39.4 1.0 C4C D:HEM704 3.0 45.7 1.0 C1A D:HEM704 3.0 54.6 1.0 C4A D:HEM704 3.0 50.1 1.0 C1C D:HEM704 3.1 45.8 1.0 C1D D:HEM704 3.1 44.6 1.0 C4D D:HEM704 3.1 47.7 1.0 C4B D:HEM704 3.2 49.6 1.0 C1B D:HEM704 3.2 50.4 1.0 CHD D:HEM704 3.5 44.5 1.0 CHA D:HEM704 3.5 54.1 1.0 CHC D:HEM704 3.5 48.8 1.0 CHB D:HEM704 3.5 49.3 1.0 O D:HOH814 3.9 50.2 1.0 ND1 D:HIS388 4.0 39.0 1.0 CG D:HIS388 4.1 37.4 1.0 C3C D:HEM704 4.3 46.0 1.0 C2A D:HEM704 4.3 57.8 1.0 C3A D:HEM704 4.3 50.8 1.0 C2C D:HEM704 4.3 45.3 1.0 NE2 D:GLN203 4.4 36.7 1.0 C2D D:HEM704 4.5 44.0 1.0 C3D D:HEM704 4.5 45.3 1.0 C3B D:HEM704 4.5 51.5 1.0 C2B D:HEM704 4.5 52.6 1.0 NE2 D:HIS207 4.6 39.9 1.0 CE1 D:HIS207 4.8 37.9 1.0 CG1 D:VAL447 4.9 35.0 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