Iron in PDB 3nt1: High Resolution Structure of Naproxen:Cox-2 Complex.

All present enzymatic activity of High Resolution Structure of Naproxen:Cox-2 Complex.:
1.14.99.1;

The structure of High Resolution Structure of Naproxen:Cox-2 Complex., PDB code: 3nt1 was solved by K.C.Duggan, J.Musee, M.J.Walters, J.M.Harp, J.R.Kiefer, J.A.Oates, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.73
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.295, 133.233, 181.269, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 18.6

The structure of High Resolution Structure of Naproxen:Cox-2 Complex. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the High Resolution Structure of Naproxen:Cox-2 Complex. (pdb code 3nt1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the High Resolution Structure of Naproxen:Cox-2 Complex., PDB code: 3nt1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the High Resolution Structure of Naproxen:Cox-2 Complex.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of High Resolution Structure of Naproxen:Cox-2 Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe619 b:28.8 occ:1.00 FE A:HEM619 0.0 28.8 1.0 NC A:HEM619 2.0 27.9 1.0 NB A:HEM619 2.1 27.2 1.0 NA A:HEM619 2.1 29.2 1.0 ND A:HEM619 2.1 27.4 1.0 O A:HOH943 2.5 34.6 1.0 NE2 A:HIS388 2.8 31.4 1.0 C1C A:HEM619 3.0 27.4 1.0 C4C A:HEM619 3.1 27.7 1.0 C4D A:HEM619 3.1 29.2 1.0 C4B A:HEM619 3.1 27.9 1.0 C1A A:HEM619 3.1 30.9 1.0 C1D A:HEM619 3.1 28.6 1.0 C1B A:HEM619 3.1 28.3 1.0 C4A A:HEM619 3.1 29.9 1.0 CHC A:HEM619 3.4 27.5 1.0 CHD A:HEM619 3.4 28.4 1.0 CHA A:HEM619 3.4 29.9 1.0 CHB A:HEM619 3.5 28.8 1.0 CD2 A:HIS388 3.5 30.3 1.0 CE1 A:HIS388 3.8 32.0 1.0 NE2 A:GLN203 4.2 23.8 1.0 C2C A:HEM619 4.2 28.1 1.0 C3C A:HEM619 4.3 27.9 1.0 C3B A:HEM619 4.3 27.8 1.0 C3D A:HEM619 4.3 27.8 1.0 C2B A:HEM619 4.3 28.1 1.0 C2A A:HEM619 4.3 33.0 1.0 C2D A:HEM619 4.3 28.3 1.0 C3A A:HEM619 4.3 31.2 1.0 NE2 A:HIS207 4.4 25.3 1.0 CE1 A:HIS207 4.7 25.1 1.0 CG A:HIS388 4.8 28.3 1.0 ND1 A:HIS388 4.9 32.0 1.0 CD A:GLN203 4.9 22.1 1.0 CG A:GLN203 5.0 20.3 1.0 CG1 A:VAL447 5.0 27.6 1.0

Iron binding site 2 out of 2 in the High Resolution Structure of Naproxen:Cox-2 Complex.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of High Resolution Structure of Naproxen:Cox-2 Complex. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe619 b:27.7 occ:1.00 FE B:HEM619 0.0 27.7 1.0 NC B:HEM619 2.0 26.6 1.0 NA B:HEM619 2.1 28.8 1.0 NB B:HEM619 2.1 27.3 1.0 ND B:HEM619 2.1 26.8 1.0 O B:HOH1002 2.5 30.8 1.0 NE2 B:HIS388 2.8 31.4 1.0 C1C B:HEM619 3.1 27.4 1.0 C4D B:HEM619 3.1 27.9 1.0 C4B B:HEM619 3.1 27.9 1.0 C4C B:HEM619 3.1 26.5 1.0 C1A B:HEM619 3.1 30.3 1.0 C1D B:HEM619 3.1 27.0 1.0 C1B B:HEM619 3.1 28.6 1.0 C4A B:HEM619 3.1 29.6 1.0 CHC B:HEM619 3.4 28.0 1.0 CHA B:HEM619 3.4 29.2 1.0 CHD B:HEM619 3.4 26.8 1.0 CHB B:HEM619 3.5 29.4 1.0 CD2 B:HIS388 3.5 29.7 1.0 CE1 B:HIS388 3.9 31.5 1.0 NE2 B:GLN203 4.2 22.6 1.0 C2C B:HEM619 4.3 26.6 1.0 C3D B:HEM619 4.3 27.4 1.0 C3C B:HEM619 4.3 26.7 1.0 C3B B:HEM619 4.3 29.2 1.0 C2B B:HEM619 4.3 29.0 1.0 C2D B:HEM619 4.3 26.9 1.0 C2A B:HEM619 4.3 32.1 1.0 C3A B:HEM619 4.3 31.2 1.0 NE2 B:HIS207 4.4 25.1 1.0 CE1 B:HIS207 4.7 24.6 1.0 CG B:HIS388 4.8 27.6 1.0 CD B:GLN203 4.9 21.0 1.0 ND1 B:HIS388 4.9 31.8 1.0 CG B:GLN203 5.0 18.9 1.0 CG1 B:VAL447 5.0 26.8 1.0

K.C.Duggan, M.J.Walters, J.Musee, J.M.Harp, J.R.Kiefer, J.A.Oates, L.J.Marnett. Molecular Basis For Cyclooxygenase Inhibition By the Non-Steroidal Anti-Inflammatory Drug Naproxen. J.Biol.Chem. V. 285 34950 2010.
ISSN: ISSN 0021-9258
PubMed: 20810665
DOI: 10.1074/JBC.M110.162982