Iron in PDB 3qmo: X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2

All present enzymatic activity of X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2:
1.14.99.1;

The structure of X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3qmo was solved by A.J.Vecchio, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 3.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.428, 131.213, 179.568, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.5

The binding sites of Iron atom in the X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 (pdb code 3qmo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3qmo:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe620 b:25.8 occ:1.00 FE A:HEM620 0.0 25.8 1.0 ND A:HEM620 2.0 26.5 1.0 NC A:HEM620 2.0 25.7 1.0 NA A:HEM620 2.1 28.2 1.0 NB A:HEM620 2.1 25.4 1.0 NE2 A:HIS388 2.2 22.3 1.0 C4D A:HEM620 3.0 27.5 1.0 C1C A:HEM620 3.0 25.0 1.0 C1A A:HEM620 3.1 29.9 1.0 C4B A:HEM620 3.1 24.9 1.0 C1D A:HEM620 3.1 26.1 1.0 C4C A:HEM620 3.1 25.3 1.0 C1B A:HEM620 3.1 25.7 1.0 C4A A:HEM620 3.1 28.2 1.0 CD2 A:HIS388 3.2 23.6 1.0 CE1 A:HIS388 3.2 23.7 1.0 O3 A:GOL6 3.3 52.4 1.0 CHA A:HEM620 3.3 28.9 1.0 CHC A:HEM620 3.4 24.8 1.0 CHD A:HEM620 3.4 25.6 1.0 C3 A:GOL6 3.5 51.8 1.0 CHB A:HEM620 3.5 26.1 1.0 NE2 A:GLN203 4.3 21.5 1.0 C2C A:HEM620 4.3 24.6 1.0 C3D A:HEM620 4.3 26.5 1.0 C3B A:HEM620 4.3 25.2 1.0 C2D A:HEM620 4.3 25.8 1.0 C3C A:HEM620 4.3 24.4 1.0 C2B A:HEM620 4.3 26.2 1.0 C2A A:HEM620 4.3 31.7 1.0 ND1 A:HIS388 4.3 23.4 1.0 C3A A:HEM620 4.3 29.7 1.0 CG A:HIS388 4.3 23.5 1.0 NE2 A:HIS207 4.4 24.0 1.0 CE1 A:HIS207 4.7 23.6 1.0 CG1 A:VAL447 4.8 32.7 1.0 CD A:GLN203 5.0 20.9 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Ns-398 Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe619 b:30.4 occ:1.00 FE B:HEM619 0.0 30.4 1.0 NA B:HEM619 2.0 32.4 1.0 ND B:HEM619 2.1 30.6 1.0 NB B:HEM619 2.1 31.0 1.0 NE2 B:HIS388 2.1 22.3 1.0 NC B:HEM619 2.1 29.3 1.0 C1A B:HEM619 3.0 32.8 1.0 C4A B:HEM619 3.0 33.1 1.0 CD2 B:HIS388 3.0 23.5 1.0 C4D B:HEM619 3.0 29.9 1.0 CE1 B:HIS388 3.0 23.8 1.0 C1B B:HEM619 3.1 31.7 1.0 C1D B:HEM619 3.1 29.2 1.0 C4B B:HEM619 3.1 30.1 1.0 C1C B:HEM619 3.1 28.9 1.0 C4C B:HEM619 3.1 27.9 1.0 CHA B:HEM619 3.4 31.1 1.0 CHB B:HEM619 3.4 32.6 1.0 CHD B:HEM619 3.5 28.6 1.0 CHC B:HEM619 3.5 29.4 1.0 ND1 B:HIS388 4.1 23.2 1.0 CG B:HIS388 4.2 23.3 1.0 C3A B:HEM619 4.2 33.5 1.0 C2A B:HEM619 4.3 34.5 1.0 C3D B:HEM619 4.3 27.6 1.0 C2B B:HEM619 4.3 30.9 1.0 C2D B:HEM619 4.3 27.6 1.0 C3B B:HEM619 4.3 30.0 1.0 NE2 B:GLN203 4.3 21.6 1.0 C2C B:HEM619 4.4 27.2 1.0 C3C B:HEM619 4.4 26.9 1.0 C3 B:GOL4 4.4 59.0 1.0 NE2 B:HIS207 4.6 23.9 1.0 CG1 B:VAL447 4.8 32.8 1.0 CE1 B:HIS207 4.8 23.6 1.0

A.J.Vecchio, M.G.Malkowski. The Structure of Ns-398 Bound to Cyclooxygenase-2. J.Struct.Biol. V. 176 254 2011.
ISSN: ISSN 1047-8477
PubMed: 21843643
DOI: 10.1016/J.JSB.2011.07.019