Iron in PDB 1cqe: Prostaglandin H2 Synthase-1 Complex with Flurbiprofen

All present enzymatic activity of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen:
1.14.99.1;

The structure of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen, PDB code: 1cqe was solved by D.Picot, P.J.Loll, A.M.Mulichak, R.M.Garavito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	99.400, 210.300, 233.100, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.6

The structure of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iron atom in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen (pdb code 1cqe). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen, PDB code: 1cqe:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:24.7 occ:1.00 FE A:HEM601 0.0 24.7 1.0 NA A:HEM601 1.9 22.4 1.0 NC A:HEM601 2.0 24.0 1.0 ND A:HEM601 2.0 27.1 1.0 NB A:HEM601 2.0 22.3 1.0 NE2 A:HIS388 2.1 20.7 1.0 C4A A:HEM601 3.0 23.5 1.0 C4C A:HEM601 3.0 25.7 1.0 C1A A:HEM601 3.0 25.4 1.0 C1C A:HEM601 3.0 25.4 1.0 C4D A:HEM601 3.0 25.6 1.0 CE1 A:HIS388 3.1 22.9 1.0 C1D A:HEM601 3.1 28.5 1.0 C1B A:HEM601 3.1 19.1 1.0 CD2 A:HIS388 3.1 20.8 1.0 C4B A:HEM601 3.1 25.8 1.0 CHD A:HEM601 3.4 25.4 1.0 CHB A:HEM601 3.4 17.3 1.0 CHA A:HEM601 3.4 25.4 1.0 CHC A:HEM601 3.5 27.9 1.0 ND1 A:HIS388 4.2 14.7 1.0 C3A A:HEM601 4.2 24.4 1.0 CG A:HIS388 4.2 13.4 1.0 C2A A:HEM601 4.2 25.5 1.0 C3C A:HEM601 4.2 26.2 1.0 C2C A:HEM601 4.2 24.3 1.0 C3D A:HEM601 4.3 25.3 1.0 C2D A:HEM601 4.3 26.9 1.0 NE2 A:HIS207 4.3 33.8 1.0 C2B A:HEM601 4.3 21.5 1.0 C3B A:HEM601 4.4 20.8 1.0 CE1 A:HIS207 4.6 25.8 1.0 OE1 A:GLN203 4.7 29.1 1.0 CG1 A:VAL447 5.0 7.9 1.0 CG A:GLN203 5.0 25.6 1.0

Iron binding site 2 out of 2 in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:25.8 occ:1.00 FE B:HEM601 0.0 25.8 1.0 NA B:HEM601 1.9 24.6 1.0 NC B:HEM601 2.0 27.0 1.0 NB B:HEM601 2.0 21.5 1.0 ND B:HEM601 2.0 27.1 1.0 NE2 B:HIS388 2.1 18.6 1.0 C4A B:HEM601 3.0 26.2 1.0 C4C B:HEM601 3.0 28.1 1.0 C1B B:HEM601 3.0 20.8 1.0 C1A B:HEM601 3.0 26.8 1.0 CE1 B:HIS388 3.0 21.6 1.0 C1C B:HEM601 3.0 27.0 1.0 CD2 B:HIS388 3.0 19.0 1.0 C4B B:HEM601 3.1 23.6 1.0 C4D B:HEM601 3.1 26.2 1.0 C1D B:HEM601 3.1 25.9 1.0 CHB B:HEM601 3.4 24.0 1.0 CHA B:HEM601 3.4 28.0 1.0 CHD B:HEM601 3.4 25.2 1.0 CHC B:HEM601 3.5 25.9 1.0 ND1 B:HIS388 4.2 16.8 1.0 C3A B:HEM601 4.2 26.6 1.0 CG B:HIS388 4.2 14.7 1.0 C2A B:HEM601 4.2 26.8 1.0 C3C B:HEM601 4.3 28.1 1.0 C2C B:HEM601 4.3 25.9 1.0 C3D B:HEM601 4.3 23.1 1.0 C2B B:HEM601 4.3 19.6 1.0 C2D B:HEM601 4.3 23.3 1.0 C3B B:HEM601 4.3 20.1 1.0 NE2 B:HIS207 4.4 27.9 1.0 CE1 B:HIS207 4.6 22.2 1.0 OE1 B:GLN203 4.8 32.0 1.0 CG1 B:VAL447 4.9 14.3 1.0 CG B:GLN203 5.0 21.9 1.0

D.Picot, P.J.Loll, R.M.Garavito. The X-Ray Crystal Structure of the Membrane Protein Prostaglandin H2 Synthase-1. Nature V. 367 243 1994.
ISSN: ISSN 0028-0836
PubMed: 8121489
DOI: 10.1038/367243A0