Iron in PDB 3n8y: Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

All present enzymatic activity of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac:
1.14.99.1;

The structure of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac, PDB code: 3n8y 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)	29.84 / 2.60
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	182.327, 182.327, 103.106, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 20

The structure of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac (pdb code 3n8y). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac, PDB code: 3n8y:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:45.0 occ:1.00 FE A:HEM601 0.0 45.0 1.0 NE2 A:HIS388 1.9 44.6 1.0 NC A:HEM601 2.0 43.9 1.0 NB A:HEM601 2.1 46.2 1.0 NA A:HEM601 2.1 46.4 1.0 ND A:HEM601 2.1 43.8 1.0 O A:HOH22 2.1 40.6 1.0 CE1 A:HIS388 2.7 44.0 1.0 CD2 A:HIS388 3.0 45.0 1.0 C4C A:HEM601 3.1 42.9 1.0 C1C A:HEM601 3.1 44.2 1.0 C1D A:HEM601 3.1 42.6 1.0 C1B A:HEM601 3.1 47.4 1.0 C4D A:HEM601 3.1 44.0 1.0 C4B A:HEM601 3.1 46.1 1.0 C4A A:HEM601 3.1 47.7 1.0 C1A A:HEM601 3.1 46.5 1.0 CHD A:HEM601 3.4 42.3 1.0 CHC A:HEM601 3.4 45.2 1.0 CHA A:HEM601 3.5 45.3 1.0 CHB A:HEM601 3.5 48.1 1.0 ND1 A:HIS388 3.8 44.2 1.0 CG A:HIS388 3.9 44.9 1.0 NE2 A:GLN203 4.1 43.9 1.0 C2D A:HEM601 4.3 42.0 1.0 C3D A:HEM601 4.3 42.9 1.0 C3C A:HEM601 4.3 42.7 1.0 C2C A:HEM601 4.3 43.5 1.0 C2B A:HEM601 4.3 48.1 1.0 C3B A:HEM601 4.3 47.2 1.0 C3A A:HEM601 4.3 48.6 1.0 C2A A:HEM601 4.3 47.8 1.0 CE1 A:HIS207 4.6 41.5 1.0 NE2 A:HIS207 4.6 42.6 1.0 CD A:GLN203 4.6 42.9 1.0 CG A:GLN203 4.8 41.6 1.0 CG1 A:VAL447 4.9 46.1 1.0

Iron binding site 2 out of 2 in the Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:45.6 occ:1.00 FE B:HEM601 0.0 45.6 1.0 NE2 B:HIS388 1.9 46.2 1.0 NC B:HEM601 2.1 45.0 1.0 NA B:HEM601 2.1 47.0 1.0 ND B:HEM601 2.1 44.4 1.0 NB B:HEM601 2.1 47.2 1.0 CE1 B:HIS388 2.8 45.6 1.0 CD2 B:HIS388 2.8 46.8 1.0 C4C B:HEM601 3.1 43.9 1.0 C1B B:HEM601 3.1 48.2 1.0 C4A B:HEM601 3.1 48.2 1.0 C1A B:HEM601 3.1 46.8 1.0 C1C B:HEM601 3.1 45.4 1.0 C4B B:HEM601 3.1 47.3 1.0 C4D B:HEM601 3.1 44.3 1.0 C1D B:HEM601 3.1 43.3 1.0 CHB B:HEM601 3.4 48.8 1.0 CHD B:HEM601 3.4 43.2 1.0 CHA B:HEM601 3.4 45.6 1.0 CHC B:HEM601 3.5 46.6 1.0 ND1 B:HIS388 3.8 45.9 1.0 CG B:HIS388 3.9 46.6 1.0 NE2 B:GLN203 4.2 44.4 1.0 C2B B:HEM601 4.3 48.8 1.0 C3B B:HEM601 4.3 48.3 1.0 C3A B:HEM601 4.3 49.0 1.0 C2A B:HEM601 4.3 48.1 1.0 C3C B:HEM601 4.3 44.0 1.0 C2C B:HEM601 4.3 44.8 1.0 C3D B:HEM601 4.3 43.3 1.0 C2D B:HEM601 4.3 42.7 1.0 CE1 B:HIS207 4.7 42.4 1.0 NE2 B:HIS207 4.7 43.1 1.0 CD B:GLN203 4.8 43.7 1.0 CG1 B:VAL447 4.8 46.8 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