Iron in PDB 3ntb: Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2.

All present enzymatic activity of Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2.:
1.14.99.1;

The structure of Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2., PDB code: 3ntb 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)	20.48 / 2.27
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	181.197, 134.225, 121.990, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 26.6

The binding sites of Iron atom in the Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2. (pdb code 3ntb). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2., PDB code: 3ntb:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of 6-Methylthio Naproxen Analog 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 6-Methylthio Naproxen Analog Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe619 b:45.0 occ:1.00 FE A:HEM619 0.0 45.0 1.0 NC A:HEM619 2.1 45.2 1.0 NB A:HEM619 2.1 45.5 1.0 NA A:HEM619 2.1 45.9 1.0 ND A:HEM619 2.1 45.2 1.0 NE2 A:HIS388 2.3 43.2 1.0 C4D A:HEM619 3.1 45.5 1.0 C1D A:HEM619 3.1 45.1 1.0 C1C A:HEM619 3.1 45.0 1.0 C4B A:HEM619 3.1 45.6 1.0 C4C A:HEM619 3.1 45.0 1.0 C1A A:HEM619 3.1 46.2 1.0 C1B A:HEM619 3.1 45.7 1.0 C4A A:HEM619 3.1 46.0 1.0 CD2 A:HIS388 3.1 43.7 1.0 CE1 A:HIS388 3.2 43.4 1.0 CHA A:HEM619 3.4 45.9 1.0 CHD A:HEM619 3.4 44.9 1.0 CHC A:HEM619 3.4 45.3 1.0 CHB A:HEM619 3.5 45.9 1.0 CG A:HIS388 4.3 44.0 1.0 C3D A:HEM619 4.3 45.2 1.0 C2D A:HEM619 4.3 45.0 1.0 ND1 A:HIS388 4.3 43.7 1.0 C2C A:HEM619 4.3 44.9 1.0 C3B A:HEM619 4.3 45.8 1.0 C2B A:HEM619 4.3 45.7 1.0 C3C A:HEM619 4.3 44.8 1.0 C2A A:HEM619 4.3 47.0 1.0 C3A A:HEM619 4.3 46.7 1.0 NE2 A:GLN203 4.3 39.8 1.0 NE2 A:HIS207 4.5 42.0 1.0 CE1 A:HIS207 4.7 41.4 1.0 CG A:GLN203 5.0 38.9 1.0 CD A:GLN203 5.0 39.6 1.0

Iron binding site 2 out of 4 in the Structure of 6-Methylthio Naproxen Analog 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 6-Methylthio Naproxen Analog Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe619 b:47.4 occ:1.00 FE B:HEM619 0.0 47.4 1.0 NC B:HEM619 2.1 47.2 1.0 NB B:HEM619 2.1 47.7 1.0 NA B:HEM619 2.1 47.6 1.0 ND B:HEM619 2.1 47.3 1.0 NE2 B:HIS388 2.3 47.2 1.0 O B:HOH19 2.4 30.3 1.0 C4C B:HEM619 3.1 47.2 1.0 C1D B:HEM619 3.1 47.2 1.0 C1B B:HEM619 3.1 47.7 1.0 C4D B:HEM619 3.1 47.4 1.0 C1C B:HEM619 3.1 47.2 1.0 C4B B:HEM619 3.1 47.6 1.0 C4A B:HEM619 3.1 47.8 1.0 C1A B:HEM619 3.1 47.8 1.0 CD2 B:HIS388 3.1 47.7 1.0 CE1 B:HIS388 3.4 47.1 1.0 CHD B:HEM619 3.4 47.1 1.0 CHB B:HEM619 3.4 47.8 1.0 CHA B:HEM619 3.4 47.6 1.0 CHC B:HEM619 3.5 47.4 1.0 C2D B:HEM619 4.3 47.1 1.0 C3C B:HEM619 4.3 47.1 1.0 C3D B:HEM619 4.3 47.2 1.0 C2C B:HEM619 4.3 47.1 1.0 C2B B:HEM619 4.3 47.9 1.0 CG B:HIS388 4.3 48.0 1.0 C3B B:HEM619 4.3 47.9 1.0 NE2 B:GLN203 4.3 43.5 1.0 C3A B:HEM619 4.3 48.0 1.0 C2A B:HEM619 4.3 48.2 1.0 ND1 B:HIS388 4.4 47.7 1.0 NE2 B:HIS207 4.6 43.2 1.0 O B:HOH4515 4.7 45.8 1.0 CE1 B:HIS207 4.7 42.6 1.0 CD B:GLN203 4.9 42.8 1.0 CG1 B:VAL447 5.0 48.8 1.0

Iron binding site 3 out of 4 in the Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe619 b:42.6 occ:1.00 FE C:HEM619 0.0 42.6 1.0 NC C:HEM619 2.1 42.5 1.0 NB C:HEM619 2.1 43.2 1.0 ND C:HEM619 2.1 42.8 1.0 NA C:HEM619 2.1 43.4 1.0 NE2 C:HIS388 2.2 41.5 1.0 C4D C:HEM619 3.1 43.0 1.0 C1D C:HEM619 3.1 42.6 1.0 C4C C:HEM619 3.1 42.4 1.0 C1C C:HEM619 3.1 42.5 1.0 C4B C:HEM619 3.1 43.1 1.0 C1B C:HEM619 3.1 43.3 1.0 CE1 C:HIS388 3.1 41.7 1.0 C1A C:HEM619 3.1 43.8 1.0 CD2 C:HIS388 3.1 42.2 1.0 C4A C:HEM619 3.1 43.5 1.0 CHD C:HEM619 3.4 42.5 1.0 CHA C:HEM619 3.4 43.3 1.0 CHC C:HEM619 3.4 42.7 1.0 CHB C:HEM619 3.5 43.3 1.0 ND1 C:HIS388 4.2 42.1 1.0 NE2 C:GLN203 4.2 39.5 1.0 CG C:HIS388 4.2 42.3 1.0 C3D C:HEM619 4.3 42.7 1.0 C2D C:HEM619 4.3 42.5 1.0 C2C C:HEM619 4.3 42.4 1.0 C3C C:HEM619 4.3 42.2 1.0 C3B C:HEM619 4.3 43.4 1.0 C2B C:HEM619 4.3 43.5 1.0 C3A C:HEM619 4.3 44.1 1.0 C2A C:HEM619 4.3 44.5 1.0 NE2 C:HIS207 4.5 39.5 1.0 CE1 C:HIS207 4.7 39.0 1.0 O C:HOH4219 4.8 38.2 1.0 CD C:GLN203 4.9 39.1 1.0 CG C:GLN203 4.9 38.2 1.0

Iron binding site 4 out of 4 in the Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of 6-Methylthio Naproxen Analog Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe619 b:43.8 occ:1.00 FE D:HEM619 0.0 43.8 1.0 NC D:HEM619 2.1 44.0 1.0 NB D:HEM619 2.1 44.8 1.0 NA D:HEM619 2.1 44.8 1.0 ND D:HEM619 2.1 44.1 1.0 NE2 D:HIS388 2.3 40.8 1.0 C1C D:HEM619 3.1 43.9 1.0 C4B D:HEM619 3.1 44.7 1.0 C4C D:HEM619 3.1 43.7 1.0 C4D D:HEM619 3.1 44.4 1.0 C1B D:HEM619 3.1 45.0 1.0 C1D D:HEM619 3.1 44.0 1.0 CD2 D:HIS388 3.1 41.1 1.0 C1A D:HEM619 3.1 45.1 1.0 C4A D:HEM619 3.1 45.0 1.0 CE1 D:HIS388 3.4 40.6 1.0 CHD D:HEM619 3.4 43.8 1.0 CHC D:HEM619 3.4 44.1 1.0 CHA D:HEM619 3.4 44.8 1.0 CHB D:HEM619 3.4 45.1 1.0 NE2 D:GLN203 4.2 38.5 1.0 C3B D:HEM619 4.3 45.1 1.0 CG D:HIS388 4.3 41.2 1.0 C2B D:HEM619 4.3 45.2 1.0 C2C D:HEM619 4.3 43.7 1.0 C3C D:HEM619 4.3 43.5 1.0 C3D D:HEM619 4.3 44.1 1.0 C2D D:HEM619 4.3 44.0 1.0 C2A D:HEM619 4.3 46.0 1.0 C3A D:HEM619 4.3 45.6 1.0 ND1 D:HIS388 4.4 40.7 1.0 NE2 D:HIS207 4.5 40.0 1.0 CE1 D:HIS207 4.7 39.4 1.0 CD D:GLN203 4.9 38.0 1.0 CG D:GLN203 4.9 37.2 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