Iron in PDB 5wbe: Cox-1:Mofezolac Complex Structure

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

The structure of Cox-1:Mofezolac Complex Structure, PDB code: 5wbe 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)	15.00 / 2.75
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	180.925, 180.925, 104.248, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 22.9

The binding sites of Iron atom in the Cox-1:Mofezolac Complex Structure (pdb code 5wbe). 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:Mofezolac Complex Structure, PDB code: 5wbe:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cox-1:Mofezolac 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:Mofezolac Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:0.6 occ:1.00 FE A:HEM801 0.0 0.6 1.0 NB A:HEM801 2.0 94.0 1.0 NC A:HEM801 2.0 86.8 1.0 NA A:HEM801 2.0 94.3 1.0 ND A:HEM801 2.1 94.3 1.0 NE2 A:HIS388 2.6 75.5 1.0 C1C A:HEM801 3.0 77.0 1.0 C4B A:HEM801 3.0 75.3 1.0 C1D A:HEM801 3.0 80.0 1.0 C1B A:HEM801 3.0 74.2 1.0 C4A A:HEM801 3.1 74.4 1.0 C4D A:HEM801 3.1 77.1 1.0 C4C A:HEM801 3.1 72.0 1.0 C1A A:HEM801 3.1 78.6 1.0 CD2 A:HIS388 3.4 78.8 1.0 CHC A:HEM801 3.4 73.6 1.0 CHD A:HEM801 3.4 68.6 1.0 CHB A:HEM801 3.4 61.4 1.0 CHA A:HEM801 3.5 69.9 1.0 CE1 A:HIS388 3.5 75.5 1.0 NE2 A:GLN203 3.9 59.6 1.0 C2D A:HEM801 4.2 69.2 1.0 C3B A:HEM801 4.2 59.9 1.0 C2C A:HEM801 4.2 64.2 1.0 C2B A:HEM801 4.2 59.4 1.0 C3D A:HEM801 4.3 69.2 1.0 C3C A:HEM801 4.3 64.9 1.0 C3A A:HEM801 4.3 67.8 1.0 C2A A:HEM801 4.3 62.2 1.0 CG A:HIS388 4.5 72.2 1.0 ND1 A:HIS388 4.5 75.2 1.0 NE2 A:HIS207 4.6 74.2 1.0 CE1 A:HIS207 4.6 76.0 1.0 CD A:GLN203 4.6 62.5 1.0 CG A:GLN203 4.9 59.4 1.0

Iron binding site 2 out of 2 in the Cox-1:Mofezolac 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:Mofezolac Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:68.6 occ:1.00 FE B:HEM701 0.0 68.6 1.0 NC B:HEM701 2.0 73.0 1.0 ND B:HEM701 2.0 81.8 1.0 NB B:HEM701 2.1 76.5 1.0 NA B:HEM701 2.1 80.2 1.0 NE2 B:HIS388 2.5 69.7 1.0 C1D B:HEM701 3.0 79.5 1.0 C1C B:HEM701 3.0 73.4 1.0 C4C B:HEM701 3.1 69.8 1.0 C4B B:HEM701 3.1 72.8 1.0 C1B B:HEM701 3.1 71.4 1.0 C4D B:HEM701 3.1 76.0 1.0 C4A B:HEM701 3.1 69.7 1.0 C1A B:HEM701 3.1 70.9 1.0 CD2 B:HIS388 3.3 76.8 1.0 CHD B:HEM701 3.4 68.5 1.0 CE1 B:HIS388 3.4 76.0 1.0 CHC B:HEM701 3.4 74.0 1.0 CHB B:HEM701 3.4 66.1 1.0 CHA B:HEM701 3.5 72.5 1.0 NE2 B:GLN203 3.9 59.7 1.0 C2D B:HEM701 4.2 81.2 1.0 C2C B:HEM701 4.2 68.6 1.0 C3D B:HEM701 4.3 77.6 1.0 C3C B:HEM701 4.3 71.0 1.0 C3B B:HEM701 4.3 69.7 1.0 C2B B:HEM701 4.3 71.4 1.0 C3A B:HEM701 4.3 69.1 1.0 C2A B:HEM701 4.3 59.5 1.0 CG B:HIS388 4.4 75.1 1.0 ND1 B:HIS388 4.4 76.4 1.0 NE2 B:HIS207 4.6 75.7 1.0 CE1 B:HIS207 4.6 77.5 1.0 CD B:GLN203 4.6 66.9 1.0 CG B:GLN203 5.0 65.5 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