Iron in PDB 5cox: Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2)

All present enzymatic activity of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2):
1.14.99.1;

The structure of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2), PDB code: 5cox was solved by R.Kurumbail, W.Stallings, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 3.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	180.460, 134.420, 119.900, 90.00, 90.00, 90.00
R / Rfree (%)	32.1 / 30.8

The binding sites of Iron atom in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2) (pdb code 5cox). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2), PDB code: 5cox:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe682 b:2.9 occ:1.00 FE A:HEM682 0.0 2.9 1.0 NB A:HEM682 2.0 4.6 1.0 NC A:HEM682 2.0 2.4 1.0 NA A:HEM682 2.0 6.9 1.0 ND A:HEM682 2.0 9.4 1.0 NE2 A:HIS388 2.2 6.4 1.0 C1C A:HEM682 3.0 2.0 1.0 C4B A:HEM682 3.0 4.9 1.0 C1B A:HEM682 3.0 2.4 1.0 C4A A:HEM682 3.0 6.9 1.0 C4C A:HEM682 3.0 3.2 1.0 C1D A:HEM682 3.0 9.4 1.0 C4D A:HEM682 3.0 6.0 1.0 C1A A:HEM682 3.0 7.6 1.0 CD2 A:HIS388 3.1 7.5 1.0 CE1 A:HIS388 3.2 5.2 1.0 CHC A:HEM682 3.3 2.0 1.0 CHB A:HEM682 3.4 3.5 1.0 CHD A:HEM682 3.4 5.7 1.0 CHA A:HEM682 3.4 7.7 1.0 C2C A:HEM682 4.2 2.0 1.0 C2B A:HEM682 4.2 2.0 1.0 C3C A:HEM682 4.2 2.8 1.0 C3D A:HEM682 4.2 4.7 1.0 C3A A:HEM682 4.2 7.5 1.0 C3B A:HEM682 4.2 2.6 1.0 C2D A:HEM682 4.3 6.9 1.0 C2A A:HEM682 4.3 8.4 1.0 CG A:HIS388 4.3 8.4 1.0 ND1 A:HIS388 4.3 9.1 1.0 OE1 A:GLN203 4.5 5.0 1.0 NE2 A:HIS207 4.5 2.2 1.0 CE1 A:HIS207 4.8 4.2 1.0

Iron binding site 2 out of 4 in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe682 b:2.8 occ:1.00 FE B:HEM682 0.0 2.8 1.0 NC B:HEM682 2.0 7.8 1.0 NB B:HEM682 2.0 8.9 1.0 NA B:HEM682 2.0 9.1 1.0 ND B:HEM682 2.0 12.9 1.0 NE2 B:HIS388 2.2 7.5 1.0 C4A B:HEM682 3.0 8.7 1.0 C1B B:HEM682 3.0 6.9 1.0 C1C B:HEM682 3.0 7.0 1.0 C4C B:HEM682 3.0 7.3 1.0 C4B B:HEM682 3.0 9.2 1.0 C1D B:HEM682 3.0 11.8 1.0 C1A B:HEM682 3.0 8.9 1.0 C4D B:HEM682 3.0 9.8 1.0 CD2 B:HIS388 3.2 7.2 1.0 CE1 B:HIS388 3.2 7.1 1.0 CHB B:HEM682 3.4 6.3 1.0 CHC B:HEM682 3.4 7.2 1.0 CHD B:HEM682 3.4 8.8 1.0 CHA B:HEM682 3.4 5.6 1.0 C3A B:HEM682 4.2 10.2 1.0 C2C B:HEM682 4.2 5.6 1.0 C2B B:HEM682 4.2 8.1 1.0 C3C B:HEM682 4.3 5.8 1.0 C2A B:HEM682 4.3 11.1 1.0 C3D B:HEM682 4.3 8.7 1.0 C2D B:HEM682 4.3 8.8 1.0 C3B B:HEM682 4.3 6.5 1.0 NE2 B:HIS207 4.4 6.0 1.0 CG B:HIS388 4.4 8.0 1.0 OE1 B:GLN203 4.4 6.3 1.0 ND1 B:HIS388 4.4 8.0 1.0 CE1 B:HIS207 4.6 3.8 1.0 CD B:GLN203 5.0 5.2 1.0

Iron binding site 3 out of 4 in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe682 b:2.4 occ:1.00 FE C:HEM682 0.0 2.4 1.0 ND C:HEM682 1.9 9.9 1.0 NC C:HEM682 1.9 2.2 1.0 NA C:HEM682 2.0 5.6 1.0 NB C:HEM682 2.0 7.4 1.0 NE2 C:HIS388 2.2 5.8 1.0 C4D C:HEM682 3.0 8.8 1.0 C1C C:HEM682 3.0 4.2 1.0 C4C C:HEM682 3.0 3.5 1.0 C1D C:HEM682 3.0 10.0 1.0 C4A C:HEM682 3.0 4.9 1.0 C1A C:HEM682 3.0 8.3 1.0 C1B C:HEM682 3.0 6.0 1.0 C4B C:HEM682 3.0 5.8 1.0 CD2 C:HIS388 3.1 7.2 1.0 CE1 C:HIS388 3.2 4.1 1.0 CHD C:HEM682 3.4 6.8 1.0 CHA C:HEM682 3.4 8.1 1.0 CHB C:HEM682 3.4 4.8 1.0 CHC C:HEM682 3.4 4.6 1.0 C3D C:HEM682 4.2 7.3 1.0 C2D C:HEM682 4.2 7.5 1.0 C2C C:HEM682 4.2 5.1 1.0 C3C C:HEM682 4.2 4.6 1.0 C3A C:HEM682 4.3 7.7 1.0 CG C:HIS388 4.3 8.1 1.0 C2A C:HEM682 4.3 10.8 1.0 C2B C:HEM682 4.3 4.0 1.0 C3B C:HEM682 4.3 4.0 1.0 ND1 C:HIS388 4.3 7.3 1.0 OE1 C:GLN203 4.4 2.9 1.0 NE2 C:HIS207 4.5 2.0 1.0 CE1 C:HIS207 4.8 3.1 1.0

Iron binding site 4 out of 4 in the Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Uninhibited Mouse Cyclooxygenase-2 (Prostaglandin Synthase-2) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe682 b:5.5 occ:1.00 FE D:HEM682 0.0 5.5 1.0 NB D:HEM682 1.9 9.8 1.0 NA D:HEM682 2.0 12.9 1.0 NC D:HEM682 2.0 11.4 1.0 ND D:HEM682 2.0 12.7 1.0 NE2 D:HIS388 2.2 8.7 1.0 C1B D:HEM682 3.0 10.1 1.0 C4A D:HEM682 3.0 11.4 1.0 C4B D:HEM682 3.0 8.3 1.0 C1C D:HEM682 3.0 8.6 1.0 C1A D:HEM682 3.0 12.8 1.0 C4D D:HEM682 3.0 10.5 1.0 C4C D:HEM682 3.0 10.1 1.0 C1D D:HEM682 3.0 11.7 1.0 CD2 D:HIS388 3.2 9.4 1.0 CE1 D:HIS388 3.2 6.8 1.0 CHB D:HEM682 3.4 7.5 1.0 CHC D:HEM682 3.4 6.1 1.0 CHD D:HEM682 3.4 9.1 1.0 CHA D:HEM682 3.4 7.8 1.0 C2B D:HEM682 4.2 9.3 1.0 C3A D:HEM682 4.2 11.8 1.0 C3B D:HEM682 4.3 7.7 1.0 C2C D:HEM682 4.3 7.1 1.0 C3D D:HEM682 4.3 11.0 1.0 C2A D:HEM682 4.3 13.9 1.0 C3C D:HEM682 4.3 7.3 1.0 C2D D:HEM682 4.3 10.3 1.0 CG D:HIS388 4.3 11.9 1.0 ND1 D:HIS388 4.4 7.5 1.0 NE2 D:HIS207 4.5 7.8 1.0 OE1 D:GLN203 4.6 3.4 1.0 CE1 D:HIS207 4.8 7.2 1.0

R.G.Kurumbail, A.M.Stevens, J.K.Gierse, J.J.Mcdonald, R.A.Stegeman, J.Y.Pak, D.Gildehaus, J.M.Miyashiro, T.D.Penning, K.Seibert, P.C.Isakson, W.C.Stallings. Structural Basis For Selective Inhibition of Cyclooxygenase-2 By Anti-Inflammatory Agents. Nature V. 384 644 1996.
ISSN: ISSN 0028-0836
PubMed: 8967954
DOI: 10.1038/384644A0