Iron in PDB 3n8w: Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen

All present enzymatic activity of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen:
1.14.99.1;

The structure of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen, PDB code: 3n8w 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)	46.91 / 2.75
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	182.483, 182.483, 103.095, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 20.1

The structure of Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iron atom in the Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen (pdb code 3n8w). 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 R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen, PDB code: 3n8w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant 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 R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:56.6 occ:1.00 FE A:HEM801 0.0 56.6 1.0 NB A:HEM801 2.0 57.5 1.0 NC A:HEM801 2.0 55.2 1.0 NA A:HEM801 2.1 58.1 1.0 ND A:HEM801 2.1 55.6 1.0 O A:HOH594 2.2 40.3 1.0 NE2 A:HIS388 2.3 50.5 1.0 C4B A:HEM801 3.0 57.1 1.0 C1C A:HEM801 3.0 55.2 1.0 C1B A:HEM801 3.1 58.9 1.0 C4C A:HEM801 3.1 54.5 1.0 C4D A:HEM801 3.1 55.9 1.0 C1A A:HEM801 3.1 58.4 1.0 CE1 A:HIS388 3.1 49.6 1.0 C1D A:HEM801 3.1 54.7 1.0 C4A A:HEM801 3.1 59.5 1.0 CD2 A:HIS388 3.3 51.0 1.0 CHC A:HEM801 3.4 56.3 1.0 CHA A:HEM801 3.4 57.2 1.0 CHB A:HEM801 3.5 59.5 1.0 CHD A:HEM801 3.5 54.2 1.0 NE2 A:GLN203 4.1 51.3 1.0 ND1 A:HIS388 4.2 49.9 1.0 C3B A:HEM801 4.3 58.4 1.0 C2B A:HEM801 4.3 59.3 1.0 C2C A:HEM801 4.3 54.8 1.0 C3C A:HEM801 4.3 54.2 1.0 CG A:HIS388 4.3 50.8 1.0 C3D A:HEM801 4.3 55.2 1.0 C2D A:HEM801 4.3 54.0 1.0 C2A A:HEM801 4.3 59.9 1.0 C3A A:HEM801 4.3 60.3 1.0 NE2 A:HIS207 4.6 49.7 1.0 CE1 A:HIS207 4.7 49.0 1.0 CD A:GLN203 4.7 51.0 1.0 CG A:GLN203 4.8 49.5 1.0 CG1 A:VAL447 4.9 53.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer Mutant 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 R120Q/Native Cyclooxygenase-1 Heterodimer Mutant in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:59.0 occ:1.00 FE B:HEM601 0.0 59.0 1.0 NC B:HEM601 2.0 58.2 1.0 NB B:HEM601 2.1 60.5 1.0 NA B:HEM601 2.1 60.1 1.0 O B:HOH607 2.1 64.2 1.0 ND B:HEM601 2.1 57.6 1.0 NE2 B:HIS388 2.2 53.4 1.0 C4B B:HEM601 3.0 60.8 1.0 C1B B:HEM601 3.1 62.0 1.0 C1C B:HEM601 3.1 58.5 1.0 CE1 B:HIS388 3.1 52.7 1.0 C4C B:HEM601 3.1 57.6 1.0 C4A B:HEM601 3.1 61.7 1.0 C1A B:HEM601 3.1 60.1 1.0 C1D B:HEM601 3.1 56.8 1.0 C4D B:HEM601 3.1 57.2 1.0 CD2 B:HIS388 3.1 53.8 1.0 CHC B:HEM601 3.4 60.1 1.0 CHB B:HEM601 3.4 62.4 1.0 CHD B:HEM601 3.5 56.6 1.0 CHA B:HEM601 3.5 58.8 1.0 ND1 B:HIS388 4.1 53.1 1.0 CG B:HIS388 4.2 54.0 1.0 C3B B:HEM601 4.2 61.9 1.0 C2B B:HEM601 4.3 62.6 1.0 NE2 B:GLN203 4.3 53.3 1.0 C2C B:HEM601 4.3 58.1 1.0 C3C B:HEM601 4.3 57.4 1.0 C3A B:HEM601 4.3 62.4 1.0 C3D B:HEM601 4.3 56.3 1.0 C2D B:HEM601 4.3 56.0 1.0 C2A B:HEM601 4.3 61.6 1.0 NE2 B:HIS207 4.7 51.8 1.0 CE1 B:HIS207 4.8 50.9 1.0 CG1 B:VAL447 4.8 56.0 1.0 CD B:GLN203 4.9 52.8 1.0 CG B:GLN203 5.0 51.8 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