Iron in PDB 3n8z: Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen

All present enzymatic activity of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen:
1.14.99.1;

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen, PDB code: 3n8z was solved by R.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.63 / 2.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.490, 181.490, 103.661, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 20.7

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen (pdb code 3n8z). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen, PDB code: 3n8z:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cyclooxygenase-1 in 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 Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:91.5 occ:1.00 FE A:HEM601 0.0 91.5 1.0 NC A:HEM601 2.1 90.8 1.0 NB A:HEM601 2.1 93.4 1.0 NA A:HEM601 2.1 92.7 1.0 ND A:HEM601 2.1 89.9 1.0 C1A A:HEM601 3.1 92.4 1.0 C4A A:HEM601 3.1 94.3 1.0 C1C A:HEM601 3.1 91.5 1.0 C4C A:HEM601 3.1 89.6 1.0 C4D A:HEM601 3.1 89.8 1.0 CE1 A:HIS388 3.1 66.6 1.0 C1D A:HEM601 3.1 88.8 1.0 C4B A:HEM601 3.1 93.6 1.0 C1B A:HEM601 3.1 94.5 1.0 CHA A:HEM601 3.4 91.0 1.0 CHD A:HEM601 3.4 88.7 1.0 CHC A:HEM601 3.4 92.8 1.0 CHB A:HEM601 3.5 95.0 1.0 ND1 A:HIS388 3.7 67.0 1.0 NE2 A:GLN203 4.1 65.1 1.0 C2A A:HEM601 4.2 93.8 1.0 C3A A:HEM601 4.2 94.9 1.0 NE2 A:HIS388 4.2 66.6 1.0 C2C A:HEM601 4.3 90.7 1.0 C3C A:HEM601 4.3 89.5 1.0 C3D A:HEM601 4.3 88.3 1.0 C2D A:HEM601 4.3 87.7 1.0 C3B A:HEM601 4.3 94.8 1.0 C2B A:HEM601 4.3 95.4 1.0 CE1 A:HIS207 4.4 63.6 1.0 CD A:GLN203 4.6 64.7 1.0 CG1 A:VAL447 4.7 68.3 1.0 CG A:GLN203 4.8 63.3 1.0 NE2 A:HIS207 4.9 64.1 1.0 CG A:HIS388 5.0 67.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cyclooxygenase-1 in 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 Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:80.5 occ:1.00 FE B:HEM601 0.0 80.5 1.0 NC B:HEM601 2.0 79.2 1.0 NA B:HEM601 2.1 82.5 1.0 ND B:HEM601 2.1 79.1 1.0 NB B:HEM601 2.1 82.4 1.0 NE2 B:HIS388 2.8 65.0 1.0 CE1 B:HIS388 3.0 63.4 1.0 C4C B:HEM601 3.1 78.0 1.0 C1C B:HEM601 3.1 79.7 1.0 C1D B:HEM601 3.1 77.8 1.0 C4B B:HEM601 3.1 82.1 1.0 C1B B:HEM601 3.1 83.8 1.0 C4D B:HEM601 3.1 79.4 1.0 C1A B:HEM601 3.1 82.5 1.0 C4A B:HEM601 3.1 84.1 1.0 NE2 B:GLN203 3.4 63.1 1.0 CHD B:HEM601 3.4 77.2 1.0 CHA B:HEM601 3.4 80.9 1.0 CHC B:HEM601 3.4 80.9 1.0 CHB B:HEM601 3.4 84.6 1.0 CD2 B:HIS388 3.8 65.5 1.0 ND1 B:HIS388 4.1 63.0 1.0 CD B:GLN203 4.2 62.5 1.0 C2B B:HEM601 4.3 84.4 1.0 C3B B:HEM601 4.3 83.4 1.0 C3C B:HEM601 4.3 77.6 1.0 C2C B:HEM601 4.3 78.7 1.0 C2D B:HEM601 4.3 77.0 1.0 C2A B:HEM601 4.3 84.3 1.0 C3A B:HEM601 4.3 85.2 1.0 C3D B:HEM601 4.3 78.0 1.0 CE1 B:HIS207 4.4 61.7 1.0 CG B:GLN203 4.4 61.3 1.0 CG B:HIS388 4.5 64.2 1.0 NE2 B:HIS207 4.7 63.0 1.0

R.S.Sidhu, J.Y.Lee, C.Yuan, W.L.Smith. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk Between Monomers Comprising Cyclooxygenase-1 Homodimers Biochemistry V. 49 7069 2010.
ISSN: ISSN 0006-2960
PubMed: 20669977
DOI: 10.1021/BI1003298