Iron in PDB 5u6x: Cox-1:P6 Complex Structure

All present enzymatic activity of Cox-1:P6 Complex Structure:
1.14.99.1;

The structure of Cox-1:P6 Complex Structure, PDB code: 5u6x was solved by G.Cingolani, A.Panella, M.G.Perrone, P.Vitale, W.L.Smith, A.Scilimati, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.99 / 2.93
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.463, 181.463, 103.500, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 23.4

The structure of Cox-1:P6 Complex Structure also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Cox-1:P6 Complex Structure (pdb code 5u6x). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cox-1:P6 Complex Structure, PDB code: 5u6x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cox-1:P6 Complex Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cox-1:P6 Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:89.5 occ:1.00 FE A:HEM701 0.0 89.5 1.0 ND A:HEM701 1.8 94.8 1.0 NA A:HEM701 2.0 99.2 1.0 NB A:HEM701 2.0 80.7 1.0 NC A:HEM701 2.0 88.0 1.0 NE2 A:HIS388 2.7 73.3 1.0 C4D A:HEM701 2.8 92.4 1.0 C1D A:HEM701 2.9 93.5 1.0 C1B A:HEM701 2.9 78.1 1.0 C1A A:HEM701 2.9 95.6 1.0 C4B A:HEM701 2.9 80.3 1.0 C4A A:HEM701 3.0 93.1 1.0 C4C A:HEM701 3.0 87.9 1.0 C1C A:HEM701 3.1 79.2 1.0 CHA A:HEM701 3.3 95.3 1.0 CD2 A:HIS388 3.3 74.0 1.0 CHD A:HEM701 3.4 87.6 1.0 CHB A:HEM701 3.4 84.1 1.0 CHC A:HEM701 3.4 81.1 1.0 CE1 A:HIS388 3.9 74.7 1.0 C2D A:HEM701 4.1 97.7 1.0 C3D A:HEM701 4.1 88.7 1.0 C2B A:HEM701 4.1 74.2 1.0 C3A A:HEM701 4.1 87.5 1.0 C2A A:HEM701 4.1 85.2 1.0 C3B A:HEM701 4.2 74.9 1.0 C3C A:HEM701 4.2 78.7 1.0 C2C A:HEM701 4.3 69.3 1.0 NE2 A:GLN203 4.3 62.8 1.0 NE2 A:HIS207 4.5 89.2 1.0 CE1 A:HIS207 4.6 89.6 1.0 CG A:HIS388 4.6 70.9 1.0 ND1 A:HIS388 4.8 69.9 1.0

Iron binding site 2 out of 2 in the Cox-1:P6 Complex Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cox-1:P6 Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:91.1 occ:1.00 FE B:HEM701 0.0 91.1 1.0 ND B:HEM701 1.8 95.0 1.0 NA B:HEM701 1.9 98.6 1.0 NB B:HEM701 2.0 81.3 1.0 NC B:HEM701 2.0 84.5 1.0 NE2 B:HIS388 2.6 76.9 1.0 C4D B:HEM701 2.8 94.8 1.0 C1D B:HEM701 2.9 92.8 1.0 C1A B:HEM701 2.9 98.8 1.0 C1B B:HEM701 2.9 77.7 1.0 C4A B:HEM701 3.0 93.2 1.0 C4B B:HEM701 3.0 77.2 1.0 C4C B:HEM701 3.0 85.6 1.0 C1C B:HEM701 3.0 79.7 1.0 CD2 B:HIS388 3.2 74.9 1.0 CHA B:HEM701 3.3 0.1 1.0 CHD B:HEM701 3.3 85.7 1.0 CHC B:HEM701 3.4 79.5 1.0 CHB B:HEM701 3.4 82.4 1.0 CE1 B:HIS388 3.7 77.0 1.0 C2D B:HEM701 4.1 98.2 1.0 C3D B:HEM701 4.1 91.2 1.0 C3A B:HEM701 4.1 90.7 1.0 C2B B:HEM701 4.1 74.3 1.0 C2A B:HEM701 4.1 88.3 1.0 C3C B:HEM701 4.2 81.7 1.0 C2C B:HEM701 4.2 74.7 1.0 C3B B:HEM701 4.2 68.1 1.0 NE2 B:GLN203 4.4 62.4 1.0 CG B:HIS388 4.4 73.3 1.0 CE1 B:HIS207 4.7 92.1 1.0 NE2 B:HIS207 4.7 89.9 1.0 ND1 B:HIS388 4.7 71.7 1.0

G.Cingolani, A.Panella, M.G.Perrone, P.Vitale, G.Di Mauro, C.G.Fortuna, R.S.Armen, S.Ferorelli, W.L.Smith, A.Scilimati. Structural Basis For Selective Inhibition of Cyclooxygenase-1 (Cox-1) By Diarylisoxazoles Mofezolac and 3-(5-Chlorofuran-2-Yl)-5-Methyl-4-Phenylisoxazole (P6). Eur J Med Chem V. 138 661 2017.
ISSN: ISSN 1768-3254
PubMed: 28710965
DOI: 10.1016/J.EJMECH.2017.06.045