Iron in PDB 3kk6: Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib

All present enzymatic activity of Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib:
1.14.99.1;

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib, PDB code: 3kk6 was solved by R.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.42 / 2.75
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.035, 181.035, 102.698, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 24.2

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Iron atom in the Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib (pdb code 3kk6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib, PDB code: 3kk6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib


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 Cyclooxygenase-1 in Complex with Celecoxib within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:90.5 occ:1.00 FE A:HEM601 0.0 90.5 1.0 NA A:HEM601 2.1 0.3 1.0 NC A:HEM601 2.1 54.6 1.0 ND A:HEM601 2.1 85.0 1.0 NB A:HEM601 2.1 66.4 1.0 HE1 A:HIS388 2.3 76.1 0.0 C1A A:HEM601 3.0 0.2 1.0 C4A A:HEM601 3.1 0.9 1.0 CE1 A:HIS388 3.1 76.8 1.0 C4D A:HEM601 3.1 83.0 1.0 C1D A:HEM601 3.1 79.7 1.0 C4C A:HEM601 3.1 72.9 1.0 C1B A:HEM601 3.1 89.0 1.0 C1C A:HEM601 3.1 51.4 1.0 C4B A:HEM601 3.1 56.0 1.0 CHA A:HEM601 3.4 0.4 1.0 CHD A:HEM601 3.4 72.1 1.0 CHB A:HEM601 3.4 0.2 1.0 CHC A:HEM601 3.5 28.8 1.0 HE1 A:HIS207 3.7 75.7 0.0 HE22 A:GLN203 3.7 27.9 0.0 HG11 A:VAL447 3.9 48.1 0.0 NE2 A:HIS388 3.9 79.0 1.0 ND1 A:HIS388 3.9 83.1 1.0 NE2 A:HIS207 4.0 97.7 1.0 HD2 A:HIS386 4.1 93.0 0.0 CE1 A:HIS207 4.2 81.7 1.0 C3A A:HEM601 4.2 0.4 1.0 C2A A:HEM601 4.2 0.1 1.0 NE2 A:GLN203 4.3 64.8 1.0 HG3 A:GLN203 4.3 27.9 0.0 C3D A:HEM601 4.3 73.8 1.0 C2D A:HEM601 4.3 72.7 1.0 C3C A:HEM601 4.3 63.1 1.0 C2B A:HEM601 4.3 83.3 1.0 C3B A:HEM601 4.3 76.9 1.0 C2C A:HEM601 4.3 54.4 1.0 HHA A:HEM601 4.4 50.0 0.0 HHD A:HEM601 4.4 50.0 0.0 HHB A:HEM601 4.4 50.0 0.0 HHC A:HEM601 4.4 50.0 0.0 HE21 A:GLN203 4.5 27.9 0.0 HG21 A:VAL447 4.7 48.1 0.0 CG1 A:VAL447 4.8 54.0 1.0 CD2 A:HIS386 4.8 89.3 1.0 CD A:GLN203 5.0 78.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cyclooxygenase-1 in Complex with Celecoxib


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 Cyclooxygenase-1 in Complex with Celecoxib within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:83.0 occ:1.00 FE B:HEM601 0.0 83.0 1.0 NC B:HEM601 2.1 78.5 1.0 NA B:HEM601 2.1 96.7 1.0 NB B:HEM601 2.1 0.4 1.0 ND B:HEM601 2.1 83.7 1.0 HE1 B:HIS388 2.1 23.8 0.0 CE1 B:HIS388 2.8 74.7 1.0 C4D B:HEM601 3.0 69.0 1.0 C1D B:HEM601 3.0 63.4 1.0 C1A B:HEM601 3.1 98.2 1.0 C1C B:HEM601 3.1 82.9 1.0 C4C B:HEM601 3.1 78.8 1.0 C4B B:HEM601 3.1 93.9 1.0 C4A B:HEM601 3.1 96.9 1.0 C1B B:HEM601 3.1 0.5 1.0 CHA B:HEM601 3.4 92.5 1.0 CHD B:HEM601 3.4 57.7 1.0 CHC B:HEM601 3.4 82.9 1.0 CHB B:HEM601 3.5 97.2 1.0 ND1 B:HIS388 3.6 80.6 1.0 HE22 B:GLN203 3.6 0.9 0.0 NE2 B:HIS388 3.8 75.6 1.0 HE1 B:HIS207 3.8 47.6 0.0 HG11 B:VAL447 3.9 49.8 0.0 NE2 B:GLN203 4.1 63.2 1.0 C3D B:HEM601 4.2 58.8 1.0 C2D B:HEM601 4.2 59.5 1.0 HG3 B:GLN203 4.2 0.9 0.0 HD2 B:HIS386 4.3 57.0 0.0 NE2 B:HIS207 4.3 99.0 1.0 C2C B:HEM601 4.3 85.9 1.0 C3C B:HEM601 4.3 80.0 1.0 C2A B:HEM601 4.3 0.9 1.0 C3A B:HEM601 4.3 96.0 1.0 HE21 B:GLN203 4.3 0.9 0.0 C3B B:HEM601 4.3 98.5 1.0 C2B B:HEM601 4.3 0.6 1.0 CE1 B:HIS207 4.4 82.3 1.0 HHA B:HEM601 4.4 78.2 0.0 HHD B:HEM601 4.4 78.2 0.0 HHC B:HEM601 4.4 78.2 0.0 HHB B:HEM601 4.4 78.2 0.0 HG21 B:VAL447 4.6 49.8 0.0 CG B:HIS388 4.8 84.5 1.0 CD B:GLN203 4.8 78.8 1.0 CG1 B:VAL447 4.8 56.5 1.0 CD2 B:HIS388 4.8 78.6 1.0 CG B:GLN203 5.0 81.0 1.0

G.Rimon, R.S.Sidhu, D.A.Lauver, J.Y.Lee, N.P.Sharma, C.Yuan, R.A.Frieler, R.C.Trievel, B.R.Lucchesi, W.L.Smith. Coxibs Interfere with the Action of Aspirin By Binding Tightly to One Monomer of Cyclooxygenase-1. Proc.Natl.Acad.Sci.Usa V. 107 28 2010.
ISSN: ISSN 0027-8424
PubMed: 19955429
DOI: 10.1073/PNAS.0909765106