Cobalt in PDB 5f1a: The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2

All present enzymatic activity of The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2:
1.14.99.1;

The structure of The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2, PDB code: 5f1a was solved by M.J.Lucido, B.J.Orlando, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.32 / 2.38
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.410, 132.660, 178.740, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.8

The binding sites of Cobalt atom in the The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 (pdb code 5f1a). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2, PDB code: 5f1a:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co602 b:63.3 occ:1.00 CO A:COH602 0.0 63.3 1.0 NC A:COH602 2.0 60.3 1.0 NB A:COH602 2.0 64.6 1.0 NA A:COH602 2.1 66.5 1.0 NE2 A:HIS388 2.1 39.0 0.4 ND A:COH602 2.1 55.9 1.0 CE1 A:HIS388 2.4 38.1 0.4 C4C A:COH602 3.0 58.4 1.0 C1C A:COH602 3.0 60.1 1.0 C4B A:COH602 3.0 63.3 1.0 C1B A:COH602 3.1 65.8 1.0 C1D A:COH602 3.1 55.5 1.0 C4A A:COH602 3.1 67.1 1.0 C1A A:COH602 3.1 65.4 1.0 C4D A:COH602 3.1 58.0 1.0 CD2 A:HIS388 3.4 39.6 0.4 CHD A:COH602 3.4 56.6 1.0 CHC A:COH602 3.4 61.4 1.0 CHB A:COH602 3.4 66.8 1.0 CHA A:COH602 3.5 61.5 1.0 ND1 A:HIS388 3.7 38.1 0.4 CG A:HIS388 4.1 39.4 0.4 ND1 A:HIS388 4.2 38.8 0.6 C3C A:COH602 4.2 59.0 1.0 C2C A:COH602 4.3 60.6 1.0 C3B A:COH602 4.3 64.5 1.0 C2B A:COH602 4.3 65.7 1.0 C3A A:COH602 4.3 68.7 1.0 C2D A:COH602 4.3 54.6 1.0 C2A A:COH602 4.4 69.0 1.0 C3D A:COH602 4.4 56.0 1.0 NE2 A:GLN203 4.5 42.6 1.0 CE1 A:HIS388 4.6 38.6 0.6 NE2 A:HIS207 4.7 49.6 1.0 CG1 A:VAL447 5.0 35.5 1.0

Cobalt binding site 2 out of 2 in the The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co602 b:73.2 occ:1.00 CO B:COH602 0.0 73.2 1.0 NC B:COH602 2.0 72.5 1.0 NA B:COH602 2.1 73.4 1.0 NB B:COH602 2.1 73.8 1.0 ND B:COH602 2.1 67.2 1.0 NE2 B:HIS388 2.1 38.7 0.4 CE1 B:HIS388 2.7 38.0 0.4 C1C B:COH602 3.1 72.0 1.0 C4C B:COH602 3.1 70.7 1.0 C1D B:COH602 3.1 67.1 1.0 C1B B:COH602 3.1 74.1 1.0 C4A B:COH602 3.1 73.7 1.0 C4B B:COH602 3.1 72.9 1.0 C1A B:COH602 3.1 72.9 1.0 C4D B:COH602 3.1 67.5 1.0 CD2 B:HIS388 3.3 40.2 0.4 CHD B:COH602 3.4 68.4 1.0 CHC B:COH602 3.4 72.6 1.0 CHB B:COH602 3.5 73.6 1.0 CHA B:COH602 3.5 69.8 1.0 ND1 B:HIS388 3.9 38.9 0.4 CG B:HIS388 4.2 39.8 0.4 NE2 B:GLN203 4.3 36.3 1.0 C2C B:COH602 4.3 72.3 1.0 C3C B:COH602 4.3 71.5 1.0 C2B B:COH602 4.3 74.7 1.0 C3B B:COH602 4.3 74.0 1.0 C3A B:COH602 4.3 75.2 1.0 C2A B:COH602 4.3 76.0 1.0 C2D B:COH602 4.3 66.5 1.0 C3D B:COH602 4.4 66.8 1.0 ND1 B:HIS388 4.4 40.0 0.6 NE2 B:HIS207 4.7 51.2 1.0 CE1 B:HIS388 4.8 39.3 0.6 CE1 B:HIS207 5.0 48.7 1.0

M.J.Lucido, B.J.Orlando, A.J.Vecchio, M.G.Malkowski. Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight Into the Formation of Products with Reversed Stereochemistry. Biochemistry V. 55 1226 2016.
ISSN: ISSN 0006-2960
PubMed: 26859324
DOI: 10.1021/ACS.BIOCHEM.5B01378