Iron in PDB 4m10: Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam

All present enzymatic activity of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam:
1.14.99.1;

The structure of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam, PDB code: 4m10 was solved by S.Xu, D.J.Hermanson, S.Banerjee, K.Ghebreelasie, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.27 / 2.01
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	122.612, 134.077, 180.439, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22

The binding sites of Iron atom in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam (pdb code 4m10). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam, PDB code: 4m10:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe705 b:20.6 occ:1.00 FE A:HEM705 0.0 20.6 1.0 NA A:HEM705 2.0 20.1 1.0 ND A:HEM705 2.1 19.0 1.0 NB A:HEM705 2.1 25.7 1.0 NC A:HEM705 2.1 16.9 1.0 NE2 A:HIS388 2.3 25.6 1.0 O A:HOH952 2.7 28.7 1.0 C1A A:HEM705 3.0 24.9 1.0 C4D A:HEM705 3.0 21.0 1.0 C4B A:HEM705 3.1 19.5 1.0 C1C A:HEM705 3.1 18.9 1.0 C4A A:HEM705 3.1 26.2 1.0 C1D A:HEM705 3.1 19.5 1.0 CD2 A:HIS388 3.1 23.2 1.0 C1B A:HEM705 3.1 23.8 1.0 C4C A:HEM705 3.1 18.3 1.0 CE1 A:HIS388 3.3 25.4 1.0 CHA A:HEM705 3.3 23.8 1.0 CHC A:HEM705 3.4 16.3 1.0 CHD A:HEM705 3.5 20.8 1.0 CHB A:HEM705 3.5 24.6 1.0 C2A A:HEM705 4.2 26.1 1.0 NE2 A:GLN203 4.2 21.1 1.0 C3D A:HEM705 4.3 22.7 1.0 C3A A:HEM705 4.3 26.3 1.0 CG A:HIS388 4.3 26.7 1.0 C2D A:HEM705 4.3 20.5 1.0 C2C A:HEM705 4.3 18.9 1.0 C3B A:HEM705 4.3 21.2 1.0 C2B A:HEM705 4.3 24.4 1.0 C3C A:HEM705 4.3 19.0 1.0 ND1 A:HIS388 4.3 24.6 1.0 NE2 A:HIS207 4.5 24.1 1.0 CE1 A:HIS207 4.7 20.4 1.0 CD A:GLN203 5.0 21.9 1.0 CG1 A:VAL447 5.0 18.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe705 b:23.8 occ:1.00 FE B:HEM705 0.0 23.8 1.0 NC B:HEM705 2.0 19.7 1.0 NA B:HEM705 2.0 21.1 1.0 ND B:HEM705 2.1 19.8 1.0 NB B:HEM705 2.1 24.9 1.0 NE2 B:HIS388 2.4 31.7 1.0 O B:HOH864 2.6 27.9 1.0 C1D B:HEM705 3.0 20.6 1.0 C4C B:HEM705 3.1 20.5 1.0 C1C B:HEM705 3.1 17.4 1.0 C4D B:HEM705 3.1 22.0 1.0 C4B B:HEM705 3.1 21.4 1.0 C4A B:HEM705 3.1 24.3 1.0 C1A B:HEM705 3.1 23.7 1.0 C1B B:HEM705 3.1 24.8 1.0 CD2 B:HIS388 3.1 30.3 1.0 CHD B:HEM705 3.4 18.1 1.0 CE1 B:HIS388 3.4 32.6 1.0 CHC B:HEM705 3.4 18.7 1.0 CHB B:HEM705 3.5 26.1 1.0 CHA B:HEM705 3.5 21.6 1.0 NE2 B:GLN203 4.2 27.8 1.0 C2C B:HEM705 4.3 18.7 1.0 C3C B:HEM705 4.3 18.9 1.0 C2D B:HEM705 4.3 22.8 1.0 C3D B:HEM705 4.3 22.4 1.0 CG B:HIS388 4.3 31.2 1.0 C3B B:HEM705 4.3 22.2 1.0 C2B B:HEM705 4.3 27.2 1.0 C2A B:HEM705 4.3 25.8 1.0 C3A B:HEM705 4.3 23.6 1.0 NE2 B:HIS207 4.4 26.9 1.0 ND1 B:HIS388 4.4 31.1 1.0 CE1 B:HIS207 4.7 27.6 1.0 O B:HOH1089 4.8 37.4 1.0 CD B:GLN203 4.9 25.2 1.0 CG B:GLN203 5.0 21.6 1.0 CG1 B:VAL447 5.0 27.6 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe705 b:21.6 occ:1.00 FE C:HEM705 0.0 21.6 1.0 NA C:HEM705 2.0 17.6 1.0 NC C:HEM705 2.1 17.3 1.0 NB C:HEM705 2.1 23.5 1.0 ND C:HEM705 2.1 18.2 1.0 NE2 C:HIS388 2.3 25.8 1.0 O C:HOH831 2.6 29.5 1.0 C1A C:HEM705 3.0 24.1 1.0 C4D C:HEM705 3.1 20.3 1.0 C4A C:HEM705 3.1 22.3 1.0 C1C C:HEM705 3.1 18.2 1.0 CD2 C:HIS388 3.1 21.1 1.0 C4B C:HEM705 3.1 21.6 1.0 C1D C:HEM705 3.1 18.1 1.0 C4C C:HEM705 3.1 17.4 1.0 C1B C:HEM705 3.1 21.6 1.0 CE1 C:HIS388 3.4 24.8 1.0 CHA C:HEM705 3.4 20.7 1.0 CHC C:HEM705 3.4 18.6 1.0 CHD C:HEM705 3.5 15.9 1.0 CHB C:HEM705 3.5 22.1 1.0 NE2 C:GLN203 4.2 21.3 1.0 C2A C:HEM705 4.2 26.7 1.0 C3A C:HEM705 4.3 24.9 1.0 CG C:HIS388 4.3 24.5 1.0 C2C C:HEM705 4.3 16.9 1.0 C3D C:HEM705 4.3 20.6 1.0 C2D C:HEM705 4.3 17.9 1.0 C3C C:HEM705 4.3 17.8 1.0 C3B C:HEM705 4.3 24.0 1.0 C2B C:HEM705 4.3 24.5 1.0 ND1 C:HIS388 4.4 25.5 1.0 NE2 C:HIS207 4.4 20.8 1.0 CE1 C:HIS207 4.6 18.2 1.0 CD C:GLN203 5.0 24.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe705 b:19.3 occ:1.00 FE D:HEM705 0.0 19.3 1.0 NA D:HEM705 2.0 18.7 1.0 NC D:HEM705 2.1 17.3 1.0 ND D:HEM705 2.1 18.2 1.0 NB D:HEM705 2.1 20.6 1.0 NE2 D:HIS388 2.3 27.6 1.0 C1A D:HEM705 3.0 20.0 1.0 CD2 D:HIS388 3.0 26.8 1.0 C4D D:HEM705 3.0 20.8 1.0 C1C D:HEM705 3.1 18.3 1.0 C4A D:HEM705 3.1 23.4 1.0 C1D D:HEM705 3.1 21.3 1.0 C4C D:HEM705 3.1 18.8 1.0 C4B D:HEM705 3.1 19.6 1.0 C1B D:HEM705 3.1 20.1 1.0 CHA D:HEM705 3.4 19.3 1.0 CE1 D:HIS388 3.4 29.4 1.0 CHD D:HEM705 3.4 21.9 1.0 CHC D:HEM705 3.4 19.8 1.0 CHB D:HEM705 3.5 24.2 1.0 C2A D:HEM705 4.2 24.1 1.0 CG D:HIS388 4.2 27.5 1.0 C2C D:HEM705 4.3 19.8 1.0 C3A D:HEM705 4.3 24.0 1.0 NE2 D:GLN203 4.3 20.8 1.0 C3D D:HEM705 4.3 20.5 1.0 C3C D:HEM705 4.3 15.6 1.0 C2D D:HEM705 4.3 20.9 1.0 C3B D:HEM705 4.3 25.3 1.0 C2B D:HEM705 4.3 24.8 1.0 ND1 D:HIS388 4.4 26.3 1.0 NE2 D:HIS207 4.5 20.2 1.0 CE1 D:HIS207 4.7 21.0 1.0 CD D:GLN203 5.0 19.4 1.0

S.Xu, D.J.Hermanson, S.Banerjee, K.Ghebreselasie, G.M.Clayton, R.M.Garavito, L.J.Marnett. Oxicams Bind in A Novel Mode to the Cyclooxygenase Active Site Via A Two-Water-Mediated H-Bonding Network. J.Biol.Chem. V. 289 6799 2014.
ISSN: ISSN 0021-9258
PubMed: 24425867
DOI: 10.1074/JBC.M113.517987