Iron in PDB 3q7d: Structure of (R)-Naproxen Bound to Mcox-2.

All present enzymatic activity of Structure of (R)-Naproxen Bound to Mcox-2.:
1.14.99.1;

The structure of Structure of (R)-Naproxen Bound to Mcox-2., PDB code: 3q7d was solved by K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.Scheib, B.D.Carter, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.59 / 2.40
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.735, 133.028, 181.039, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 23.3

The structure of Structure of (R)-Naproxen Bound to Mcox-2. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Structure of (R)-Naproxen Bound to Mcox-2. (pdb code 3q7d). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of (R)-Naproxen Bound to Mcox-2., PDB code: 3q7d:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of (R)-Naproxen Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of (R)-Naproxen Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe682 b:25.2 occ:1.00 FE A:HEM682 0.0 25.2 1.0 NB A:HEM682 2.1 26.1 1.0 NA A:HEM682 2.1 28.7 1.0 NC A:HEM682 2.1 23.0 1.0 ND A:HEM682 2.1 26.4 1.0 NE2 A:HIS388 2.2 29.7 1.0 O A:HOH645 2.8 32.6 1.0 C4B A:HEM682 3.0 25.2 1.0 CD2 A:HIS388 3.1 24.1 1.0 C1A A:HEM682 3.1 29.8 1.0 C1C A:HEM682 3.1 22.8 1.0 C1B A:HEM682 3.1 25.7 1.0 C4A A:HEM682 3.1 26.3 1.0 C4D A:HEM682 3.1 29.8 1.0 C4C A:HEM682 3.1 24.3 1.0 C1D A:HEM682 3.2 25.0 1.0 CE1 A:HIS388 3.2 30.5 1.0 CHC A:HEM682 3.4 22.3 1.0 CHA A:HEM682 3.4 27.8 1.0 CHB A:HEM682 3.4 26.4 1.0 CHD A:HEM682 3.5 25.1 1.0 OE1 A:GLN203 4.2 27.7 1.0 CG A:HIS388 4.2 29.0 1.0 C3B A:HEM682 4.2 25.1 1.0 C2B A:HEM682 4.3 24.7 1.0 ND1 A:HIS388 4.3 29.8 1.0 C2A A:HEM682 4.3 33.1 1.0 C2C A:HEM682 4.3 21.1 1.0 C3A A:HEM682 4.3 28.6 1.0 C3C A:HEM682 4.3 27.4 1.0 C3D A:HEM682 4.4 30.6 1.0 C2D A:HEM682 4.4 27.7 1.0 NE2 A:HIS207 4.5 27.2 1.0 CE1 A:HIS207 4.6 24.4 1.0 CD A:GLN203 4.8 21.6 1.0 CG A:GLN203 4.9 19.4 1.0

Iron binding site 2 out of 2 in the Structure of (R)-Naproxen Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of (R)-Naproxen Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe682 b:24.8 occ:1.00 FE B:HEM682 0.0 24.8 1.0 NA B:HEM682 2.0 26.7 1.0 NC B:HEM682 2.1 22.7 1.0 NB B:HEM682 2.1 25.5 1.0 ND B:HEM682 2.1 24.7 1.0 NE2 B:HIS388 2.2 25.4 1.0 C1A B:HEM682 3.1 27.5 1.0 C4A B:HEM682 3.1 30.0 1.0 C1C B:HEM682 3.1 26.2 1.0 C4D B:HEM682 3.1 24.5 1.0 C1B B:HEM682 3.1 27.4 1.0 C4C B:HEM682 3.1 23.7 1.0 C1D B:HEM682 3.1 24.2 1.0 C4B B:HEM682 3.1 21.6 1.0 CD2 B:HIS388 3.1 23.6 1.0 O B:HOH788 3.1 30.6 1.0 CE1 B:HIS388 3.3 24.9 1.0 CHA B:HEM682 3.4 29.1 1.0 CHB B:HEM682 3.4 28.0 1.0 CHD B:HEM682 3.5 22.5 1.0 CHC B:HEM682 3.5 23.4 1.0 C3A B:HEM682 4.3 27.3 1.0 C2A B:HEM682 4.3 31.1 1.0 C2C B:HEM682 4.3 26.6 1.0 CG B:HIS388 4.3 25.2 1.0 C2B B:HEM682 4.3 28.7 1.0 C3C B:HEM682 4.3 26.5 1.0 C3B B:HEM682 4.3 28.5 1.0 C3D B:HEM682 4.3 26.5 1.0 ND1 B:HIS388 4.3 24.0 1.0 C2D B:HEM682 4.3 25.5 1.0 OE1 B:GLN203 4.5 27.6 1.0 NE2 B:HIS207 4.5 27.2 1.0 CE1 B:HIS207 4.7 25.3 1.0 CG B:GLN203 4.9 23.1 1.0 CD B:GLN203 4.9 28.2 1.0

K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.L.Scheib, B.D.Carter, S.Banerjee, J.A.Oates, L.J.Marnett. (R)-Profens Are Substrate-Selective Inhibitors of Endocannabinoid Oxygenation By Cox-2. Nat.Chem.Biol. V. 7 803 2011.
ISSN: ISSN 1552-4450
PubMed: 22053353
DOI: 10.1038/NCHEMBIO.663