Iron in PDB 4ph9: The Structure of Ibuprofen Bound to Cyclooxygenase-2

All present enzymatic activity of The Structure of Ibuprofen Bound to Cyclooxygenase-2:
1.14.99.1;

The structure of The Structure of Ibuprofen Bound to Cyclooxygenase-2, PDB code: 4ph9 was solved by B.J.Orlando, M.J.Lucido, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.55 / 1.81
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.941, 132.228, 180.462, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 19.7

The binding sites of Iron atom in the The Structure of Ibuprofen Bound to Cyclooxygenase-2 (pdb code 4ph9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Structure of Ibuprofen Bound to Cyclooxygenase-2, PDB code: 4ph9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Structure of Ibuprofen Bound to Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of Ibuprofen Bound to Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:23.4 occ:1.00 FE A:HEM602 0.0 23.4 1.0 NA A:HEM602 2.0 23.8 1.0 NC A:HEM602 2.0 21.1 1.0 NB A:HEM602 2.1 20.9 1.0 ND A:HEM602 2.1 20.2 1.0 NE2 A:HIS389 2.1 24.0 1.0 O A:HOH818 2.4 29.0 1.0 CD2 A:HIS389 3.0 22.3 1.0 C1C A:HEM602 3.0 24.1 1.0 C4B A:HEM602 3.0 21.6 1.0 C4A A:HEM602 3.1 24.4 1.0 C1A A:HEM602 3.1 24.2 1.0 C1B A:HEM602 3.1 24.4 1.0 C4C A:HEM602 3.1 23.2 1.0 C1D A:HEM602 3.1 22.4 1.0 C4D A:HEM602 3.1 22.2 1.0 CE1 A:HIS389 3.1 27.1 1.0 CHC A:HEM602 3.4 21.1 1.0 CHB A:HEM602 3.4 25.8 1.0 CHA A:HEM602 3.4 24.1 1.0 CHD A:HEM602 3.5 22.1 1.0 CG A:HIS389 4.2 26.8 1.0 ND1 A:HIS389 4.2 27.9 1.0 NE2 A:GLN204 4.2 22.9 1.0 C2C A:HEM602 4.3 23.0 1.0 C2A A:HEM602 4.3 26.3 1.0 C3B A:HEM602 4.3 25.8 1.0 C3A A:HEM602 4.3 24.6 1.0 C3C A:HEM602 4.3 22.3 1.0 C2B A:HEM602 4.3 26.5 1.0 C2D A:HEM602 4.3 21.9 1.0 C3D A:HEM602 4.3 23.1 1.0 NE2 A:HIS208 4.4 20.5 1.0 CE1 A:HIS208 4.8 21.5 1.0 CG1 A:VAL448 4.9 24.2 1.0 O A:HOH1198 5.0 44.1 1.0 CD A:GLN204 5.0 22.6 1.0

Iron binding site 2 out of 2 in the The Structure of Ibuprofen Bound to Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of Ibuprofen Bound to Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:22.7 occ:1.00 FE B:HEM602 0.0 22.7 1.0 NC B:HEM602 2.0 18.4 1.0 ND B:HEM602 2.1 21.0 1.0 NE2 B:HIS389 2.1 23.7 1.0 NA B:HEM602 2.1 23.4 1.0 NB B:HEM602 2.1 23.8 1.0 O B:HOH823 2.4 31.6 1.0 CD2 B:HIS389 3.0 21.7 1.0 C1C B:HEM602 3.0 20.0 1.0 C4D B:HEM602 3.1 22.1 1.0 C1D B:HEM602 3.1 23.0 1.0 C4C B:HEM602 3.1 22.3 1.0 C1A B:HEM602 3.1 24.2 1.0 C4B B:HEM602 3.1 21.4 1.0 CE1 B:HIS389 3.1 28.3 1.0 C1B B:HEM602 3.1 22.9 1.0 C4A B:HEM602 3.1 21.2 1.0 CHA B:HEM602 3.4 22.5 1.0 CHC B:HEM602 3.4 20.3 1.0 CHD B:HEM602 3.4 20.4 1.0 CHB B:HEM602 3.5 25.5 1.0 CG B:HIS389 4.1 22.6 1.0 ND1 B:HIS389 4.1 25.0 1.0 NE2 B:GLN204 4.2 23.7 1.0 C2C B:HEM602 4.2 23.2 1.0 C3C B:HEM602 4.3 18.9 1.0 C3D B:HEM602 4.3 22.9 1.0 C2D B:HEM602 4.3 20.8 1.0 C2A B:HEM602 4.3 26.0 1.0 C3B B:HEM602 4.3 23.9 1.0 C3A B:HEM602 4.3 26.1 1.0 C2B B:HEM602 4.4 24.0 1.0 NE2 B:HIS208 4.4 20.8 1.0 O B:HOH1232 4.7 45.6 1.0 CE1 B:HIS208 4.7 21.3 1.0 CG1 B:VAL448 4.8 25.4 1.0

B.J.Orlando, M.J.Lucido, M.G.Malkowski. The Structure of Ibuprofen Bound to Cyclooxygenase-2 J.Struct.Biol. 2014.
ISSN: ESSN 1095-8657