Iron in PDB 3n8x: Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide

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

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide, PDB code: 3n8x was solved by J.Y.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 2.75
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.709, 181.709, 103.454, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 22.7

The binding sites of Iron atom in the Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide (pdb code 3n8x). 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 Nimesulide, PDB code: 3n8x:
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 Nimesulide


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 Nimesulide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:49.7 occ:1.00 FE A:HEM601 0.0 49.7 1.0 NB A:HEM601 2.0 51.2 1.0 NC A:HEM601 2.0 48.7 1.0 NA A:HEM601 2.0 50.4 1.0 ND A:HEM601 2.1 47.3 1.0 NE2 A:HIS388 2.2 52.4 1.0 CD2 A:HIS388 2.8 51.1 1.0 C4B A:HEM601 2.9 52.8 1.0 C1B A:HEM601 3.0 52.7 1.0 C1C A:HEM601 3.0 50.0 1.0 C1A A:HEM601 3.0 50.2 1.0 C4C A:HEM601 3.1 47.7 1.0 C4A A:HEM601 3.1 53.3 1.0 C4D A:HEM601 3.1 46.4 1.0 C1D A:HEM601 3.2 46.5 1.0 CHC A:HEM601 3.3 52.1 1.0 CHA A:HEM601 3.4 47.4 1.0 CE1 A:HIS388 3.4 51.5 1.0 CHB A:HEM601 3.4 54.1 1.0 CHD A:HEM601 3.5 47.1 1.0 CG A:HIS388 4.0 51.2 1.0 C3B A:HEM601 4.1 54.3 1.0 C2B A:HEM601 4.2 54.1 1.0 C2C A:HEM601 4.2 47.9 1.0 C3C A:HEM601 4.3 47.0 1.0 C2A A:HEM601 4.3 52.7 1.0 C3A A:HEM601 4.3 54.0 1.0 ND1 A:HIS388 4.3 51.1 1.0 C3D A:HEM601 4.3 45.8 1.0 C2D A:HEM601 4.4 45.2 1.0 NE2 A:GLN203 4.6 50.0 1.0 NE2 A:HIS207 4.6 49.0 1.0 CE1 A:HIS207 4.8 47.8 1.0 CD A:GLN203 4.8 49.0 1.0 CG1 A:VAL447 4.8 51.7 1.0 CG A:GLN203 4.9 48.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide


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 Nimesulide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:56.5 occ:1.00 FE B:HEM601 0.0 56.5 1.0 NB B:HEM601 2.0 55.1 1.0 O B:HOH597 2.0 33.6 1.0 NC B:HEM601 2.0 53.6 1.0 NA B:HEM601 2.0 57.1 1.0 ND B:HEM601 2.1 54.3 1.0 NE2 B:HIS388 2.3 49.5 1.0 C1B B:HEM601 3.0 57.3 1.0 C1C B:HEM601 3.0 53.3 1.0 C4B B:HEM601 3.0 53.8 1.0 C4A B:HEM601 3.1 58.1 1.0 C4C B:HEM601 3.1 52.5 1.0 C1A B:HEM601 3.1 58.0 1.0 C4D B:HEM601 3.1 54.7 1.0 C1D B:HEM601 3.1 53.0 1.0 CE1 B:HIS388 3.1 50.5 1.0 CD2 B:HIS388 3.2 50.3 1.0 CHC B:HEM601 3.4 53.2 1.0 CHB B:HEM601 3.4 58.2 1.0 CHD B:HEM601 3.4 52.0 1.0 CHA B:HEM601 3.4 55.8 1.0 NE2 B:GLN203 3.7 48.0 1.0 NE2 B:HIS207 4.1 44.5 1.0 ND1 B:HIS388 4.2 49.4 1.0 CG B:HIS388 4.2 49.1 1.0 C2B B:HEM601 4.2 57.1 1.0 CE1 B:HIS207 4.2 42.6 1.0 C3B B:HEM601 4.2 55.9 1.0 C2C B:HEM601 4.3 52.4 1.0 C3A B:HEM601 4.3 59.4 1.0 C3C B:HEM601 4.3 51.3 1.0 C2A B:HEM601 4.3 58.5 1.0 C2D B:HEM601 4.3 51.6 1.0 C3D B:HEM601 4.3 53.9 1.0 CD B:GLN203 4.5 47.4 1.0 CG B:GLN203 4.7 46.5 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