Iron in PDB 3ntg: Crystal Structure of Cox-2 with Selective Compound 23D-(R)

All present enzymatic activity of Crystal Structure of Cox-2 with Selective Compound 23D-(R):
1.14.99.1;

The structure of Crystal Structure of Cox-2 with Selective Compound 23D-(R), PDB code: 3ntg was solved by J.L.Wang, D.Limburg, M.J.Graneto, J.C.Carter, J.J.Talley, J.R.Kiefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.19 / 2.19
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	180.268, 134.273, 122.615, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.5

The structure of Crystal Structure of Cox-2 with Selective Compound 23D-(R) also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Chlorine	(Cl)	8 atoms

The binding sites of Iron atom in the Crystal Structure of Cox-2 with Selective Compound 23D-(R) (pdb code 3ntg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Cox-2 with Selective Compound 23D-(R), PDB code: 3ntg:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Cox-2 with Selective Compound 23D-(R)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Cox-2 with Selective Compound 23D-(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:31.2 occ:1.00 FE A:HEM601 0.0 31.2 1.0 NB A:HEM601 2.0 31.6 1.0 NC A:HEM601 2.0 30.8 1.0 ND A:HEM601 2.1 31.5 1.0 NA A:HEM601 2.1 32.2 1.0 NE2 A:HIS374 2.2 35.0 1.0 O A:HOH4121 2.4 54.1 1.0 CD2 A:HIS374 3.0 36.8 1.0 C1C A:HEM601 3.0 29.9 1.0 C4C A:HEM601 3.0 30.8 1.0 C1B A:HEM601 3.0 31.2 1.0 C4B A:HEM601 3.0 30.6 1.0 C1D A:HEM601 3.1 32.7 1.0 C4D A:HEM601 3.1 33.3 1.0 C4A A:HEM601 3.1 32.6 1.0 C1A A:HEM601 3.1 33.7 1.0 CE1 A:HIS374 3.2 35.5 1.0 CHC A:HEM601 3.4 29.1 1.0 CHD A:HEM601 3.4 32.0 1.0 CHB A:HEM601 3.4 31.0 1.0 CHA A:HEM601 3.5 33.8 1.0 CG A:HIS374 4.2 35.5 1.0 C3C A:HEM601 4.2 30.1 1.0 C2C A:HEM601 4.2 30.6 1.0 C2B A:HEM601 4.3 31.3 1.0 C3B A:HEM601 4.3 31.8 1.0 C2D A:HEM601 4.3 33.0 1.0 ND1 A:HIS374 4.3 35.2 1.0 C3D A:HEM601 4.3 33.4 1.0 C3A A:HEM601 4.3 34.0 1.0 C2A A:HEM601 4.3 36.5 1.0 NE2 A:GLN189 4.3 34.1 1.0 NE2 A:HIS193 4.5 38.8 1.0 CE1 A:HIS193 4.7 39.3 1.0 CD A:GLN189 5.0 34.5 1.0 CG A:GLN189 5.0 34.0 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Cox-2 with Selective Compound 23D-(R)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Cox-2 with Selective Compound 23D-(R) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:31.4 occ:1.00 FE B:HEM601 0.0 31.4 1.0 ND B:HEM601 2.0 32.6 1.0 NC B:HEM601 2.0 30.5 1.0 NA B:HEM601 2.1 33.9 1.0 NB B:HEM601 2.1 32.5 1.0 NE2 B:HIS374 2.1 36.4 1.0 O B:HOH5274 2.5 34.8 1.0 C1D B:HEM601 3.0 31.4 1.0 CD2 B:HIS374 3.0 37.3 1.0 C4D B:HEM601 3.0 33.0 1.0 C4C B:HEM601 3.0 30.5 1.0 C1B B:HEM601 3.1 33.5 1.0 C4A B:HEM601 3.1 35.4 1.0 C1C B:HEM601 3.1 30.8 1.0 CE1 B:HIS374 3.1 37.2 1.0 C1A B:HEM601 3.1 35.6 1.0 C4B B:HEM601 3.1 32.7 1.0 CHD B:HEM601 3.4 31.8 1.0 CHB B:HEM601 3.4 34.6 1.0 CHA B:HEM601 3.4 35.0 1.0 CHC B:HEM601 3.5 31.6 1.0 ND1 B:HIS374 4.2 37.3 1.0 CG B:HIS374 4.2 37.5 1.0 C2D B:HEM601 4.2 32.9 1.0 C3D B:HEM601 4.2 33.8 1.0 C3C B:HEM601 4.3 30.4 1.0 C2C B:HEM601 4.3 30.4 1.0 C2B B:HEM601 4.3 34.4 1.0 C3A B:HEM601 4.3 38.6 1.0 C3B B:HEM601 4.3 34.0 1.0 C2A B:HEM601 4.3 39.2 1.0 NE2 B:GLN189 4.3 36.3 1.0 NE2 B:HIS193 4.5 41.0 1.0 CE1 B:HIS193 4.6 38.6 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Cox-2 with Selective Compound 23D-(R)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Cox-2 with Selective Compound 23D-(R) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe601 b:34.0 occ:1.00 FE C:HEM601 0.0 34.0 1.0 NC C:HEM601 2.0 31.6 1.0 ND C:HEM601 2.1 33.4 1.0 NA C:HEM601 2.1 36.2 1.0 NB C:HEM601 2.1 34.2 1.0 NE2 C:HIS374 2.3 39.6 1.0 O C:HOH4116 2.5 39.2 1.0 C4C C:HEM601 3.0 32.6 1.0 C1D C:HEM601 3.0 33.2 1.0 C1C C:HEM601 3.0 31.6 1.0 C4D C:HEM601 3.1 35.1 1.0 C1B C:HEM601 3.1 34.0 1.0 C4A C:HEM601 3.1 37.5 1.0 C4B C:HEM601 3.1 32.8 1.0 C1A C:HEM601 3.1 38.4 1.0 CD2 C:HIS374 3.2 39.9 1.0 CE1 C:HIS374 3.3 40.4 1.0 CHD C:HEM601 3.4 33.7 1.0 CHB C:HEM601 3.4 35.9 1.0 CHC C:HEM601 3.4 31.6 1.0 CHA C:HEM601 3.4 36.3 1.0 C3C C:HEM601 4.2 32.8 1.0 C2C C:HEM601 4.2 31.0 1.0 C3D C:HEM601 4.3 35.0 1.0 C2D C:HEM601 4.3 33.8 1.0 C2B C:HEM601 4.3 34.5 1.0 C3B C:HEM601 4.3 34.3 1.0 C3A C:HEM601 4.3 39.3 1.0 C2A C:HEM601 4.3 41.2 1.0 CG C:HIS374 4.3 39.7 1.0 ND1 C:HIS374 4.4 40.3 1.0 NE2 C:GLN189 4.4 38.6 1.0 NE2 C:HIS193 4.5 41.2 1.0 O C:HOH4219 4.6 48.4 1.0 CE1 C:HIS193 4.7 40.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Cox-2 with Selective Compound 23D-(R)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Cox-2 with Selective Compound 23D-(R) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe601 b:33.2 occ:1.00 FE D:HEM601 0.0 33.2 1.0 ND D:HEM601 2.0 33.1 1.0 NC D:HEM601 2.0 33.2 1.0 NB D:HEM601 2.0 32.9 1.0 NA D:HEM601 2.0 33.4 1.0 NE2 D:HIS374 2.2 37.9 1.0 C4D D:HEM601 3.0 33.9 1.0 C1C D:HEM601 3.0 33.4 1.0 C1A D:HEM601 3.0 34.1 1.0 C4B D:HEM601 3.0 33.9 1.0 C1D D:HEM601 3.1 33.2 1.0 CD2 D:HIS374 3.1 38.3 1.0 C1B D:HEM601 3.1 33.1 1.0 C4C D:HEM601 3.1 34.5 1.0 C4A D:HEM601 3.1 33.9 1.0 CE1 D:HIS374 3.2 38.2 1.0 CHA D:HEM601 3.4 34.8 1.0 CHC D:HEM601 3.4 33.3 1.0 CHD D:HEM601 3.4 33.9 1.0 CHB D:HEM601 3.5 33.1 1.0 NE2 D:GLN189 4.1 33.2 1.0 CG D:HIS374 4.2 37.6 1.0 C3D D:HEM601 4.2 33.9 1.0 C2D D:HEM601 4.3 31.7 1.0 C2C D:HEM601 4.3 34.2 1.0 C2B D:HEM601 4.3 33.8 1.0 C3B D:HEM601 4.3 34.8 1.0 ND1 D:HIS374 4.3 36.5 1.0 C2A D:HEM601 4.3 35.9 1.0 C3C D:HEM601 4.3 34.5 1.0 C3A D:HEM601 4.3 34.6 1.0 NE2 D:HIS193 4.5 39.9 1.0 CE1 D:HIS193 4.7 38.9 1.0 CD D:GLN189 4.9 34.8 1.0

J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.R.Hamper, S.Liao, J.L.Pawlitz, R.G.Kurumbail, T.Maziasz, J.J.Talley, J.R.Kiefer, J.Carter. The Novel Benzopyran Class of Selective Cyclooxygenase-2 Inhibitors. Part 2: the Second Clinical Candidate Having A Shorter and Favorable Human Half-Life. Bioorg.Med.Chem.Lett. V. 20 7159 2010.
ISSN: ISSN 0960-894X
PubMed: 20709553
DOI: 10.1016/J.BMCL.2010.07.054