Cobalt in PDB 3qh0: X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2

All present enzymatic activity of X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2:
1.14.99.1;

The structure of X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3qh0 was solved by A.J.Vecchio, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.906, 130.888, 179.968, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 19.9

The binding sites of Cobalt atom in the X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 (pdb code 3qh0). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2, PDB code: 3qh0:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co626 b:72.4 occ:0.80 CO A:COH626 0.0 72.4 0.8 NC A:COH626 2.1 71.9 0.8 NA A:COH626 2.1 72.6 0.8 ND A:COH626 2.1 71.2 0.8 NB A:COH626 2.2 72.3 0.8 CE1 A:HIS388 2.9 30.3 0.5 C4D A:COH626 3.0 70.6 0.8 C1D A:COH626 3.1 70.5 0.8 C1A A:COH626 3.1 72.6 0.8 C4C A:COH626 3.1 71.3 0.8 C1C A:COH626 3.1 71.8 0.8 C4B A:COH626 3.1 72.3 0.8 C4A A:COH626 3.1 72.8 0.8 C1B A:COH626 3.2 72.3 0.8 CHA A:COH626 3.4 71.8 0.8 CHD A:COH626 3.4 71.0 0.8 CHC A:COH626 3.5 72.2 0.8 CHB A:COH626 3.5 72.7 0.8 ND1 A:HIS388 3.7 30.4 0.5 NE2 A:HIS388 3.7 30.4 0.5 O A:HOH889 3.9 56.5 1.0 NE2 A:GLN203 3.9 35.4 1.0 C3D A:COH626 4.2 69.3 0.8 C2D A:COH626 4.3 69.7 0.8 C3C A:COH626 4.3 70.6 0.8 C2C A:COH626 4.3 71.1 0.8 C2A A:COH626 4.3 73.2 0.8 C3B A:COH626 4.3 71.9 0.8 C2B A:COH626 4.3 72.1 0.8 C3A A:COH626 4.3 73.0 0.8 CE1 A:HIS207 4.6 36.8 1.0 NE2 A:HIS207 4.6 36.0 1.0 CG A:HIS388 4.8 28.7 0.5 CD2 A:HIS388 4.8 28.8 0.5 CD2 A:HIS388 4.8 24.8 0.5 CD A:GLN203 4.9 32.3 1.0

Cobalt binding site 2 out of 2 in the X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of X-Ray Crystal Structure of Palmitic Acid Bound to the Cyclooxygenase Channel of Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co627 b:78.4 occ:0.80 CO B:COH627 0.0 78.4 0.8 NC B:COH627 2.1 77.7 0.8 ND B:COH627 2.1 76.8 0.8 NB B:COH627 2.1 78.2 0.8 NA B:COH627 2.1 78.3 0.8 NE2 B:HIS388 2.9 29.5 0.5 C1D B:COH627 3.0 76.1 0.8 C4D B:COH627 3.0 76.0 0.8 C4C B:COH627 3.0 77.1 0.8 C1C B:COH627 3.1 77.5 0.8 C1A B:COH627 3.1 78.0 0.8 C4A B:COH627 3.1 78.5 0.8 C4B B:COH627 3.1 78.1 0.8 C1B B:COH627 3.1 78.1 0.8 CHD B:COH627 3.4 76.6 0.8 CHA B:COH627 3.4 77.0 0.8 CHB B:COH627 3.5 78.4 0.8 CHC B:COH627 3.5 77.9 0.8 CD2 B:HIS388 3.6 28.9 0.5 CE1 B:HIS388 3.8 27.8 0.5 C2D B:COH627 4.2 75.3 0.8 C3D B:COH627 4.2 74.7 0.8 C3C B:COH627 4.3 76.5 0.8 C2A B:COH627 4.3 78.4 0.8 C3A B:COH627 4.3 78.3 0.8 C2C B:COH627 4.3 76.8 0.8 C3B B:COH627 4.3 77.7 0.8 C2B B:COH627 4.3 77.7 0.8 NE2 B:GLN203 4.4 36.2 1.0 NE2 B:HIS207 4.7 35.3 1.0 CG B:HIS388 4.7 26.8 0.5 ND1 B:HIS388 4.8 27.1 0.5 CD2 B:HIS388 4.8 22.4 0.5 CE1 B:HIS207 4.8 35.5 1.0

L.Dong, A.J.Vecchio, N.P.Sharma, B.J.Jurban, M.G.Malkowski, W.L.Smith. Human Cyclooxygenase-2 Is A Sequence Homodimer That Functions As A Conformational Heterodimer. J.Biol.Chem. V. 286 19035 2011.
ISSN: ISSN 0021-9258
PubMed: 21467029
DOI: 10.1074/JBC.M111.231969