Cobalt in PDB 5f19: The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2

All present enzymatic activity of The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2:
1.14.99.1;

The structure of The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2, PDB code: 5f19 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)	53.88 / 2.04
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.200, 130.130, 178.030, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.7

The binding sites of Cobalt atom in the The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2 (pdb code 5f19). 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 Aspirin Acetylated Human Cyclooxygenase-2, PDB code: 5f19:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the The Crystal Structure of Aspirin Acetylated 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 Aspirin Acetylated Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co601 b:48.5 occ:1.00 CO A:COH601 0.0 48.5 1.0 NC A:COH601 2.0 61.0 1.0 NA A:COH601 2.0 60.6 1.0 NB A:COH601 2.1 63.6 1.0 ND A:COH601 2.1 49.7 1.0 NE2 A:HIS388 2.1 19.4 0.3 CE1 A:HIS388 2.9 25.5 0.3 C4C A:COH601 3.0 58.6 1.0 C1C A:COH601 3.0 61.2 1.0 C1B A:COH601 3.1 60.2 1.0 C4A A:COH601 3.1 58.3 1.0 C1A A:COH601 3.1 59.6 1.0 C4B A:COH601 3.1 61.8 1.0 C1D A:COH601 3.1 51.4 1.0 C4D A:COH601 3.1 54.3 1.0 CD2 A:HIS388 3.2 23.0 0.3 CHD A:COH601 3.4 53.0 1.0 CHB A:COH601 3.4 58.4 1.0 CHC A:COH601 3.4 61.6 1.0 CHA A:COH601 3.5 57.4 1.0 ND1 A:HIS388 4.0 27.5 0.3 CD2 A:HIS388 4.2 27.5 0.7 CG A:HIS388 4.2 27.1 0.3 C3C A:COH601 4.2 60.6 1.0 C2C A:COH601 4.3 59.9 1.0 C2B A:COH601 4.3 57.7 1.0 NE2 A:GLN203 4.3 32.7 1.0 C3A A:COH601 4.3 55.3 1.0 C2A A:COH601 4.3 58.6 1.0 C3B A:COH601 4.3 58.8 1.0 C2D A:COH601 4.4 56.1 1.0 C3D A:COH601 4.4 58.0 1.0 NE2 A:HIS388 4.4 29.0 0.7 NE2 A:HIS207 4.8 38.9 1.0 CE1 A:HIS207 4.8 36.1 1.0 CG1 A:VAL447 4.9 29.7 1.0

Cobalt binding site 2 out of 2 in the The Crystal Structure of Aspirin Acetylated 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 Aspirin Acetylated Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co601 b:49.6 occ:1.00 CO B:COH601 0.0 49.6 1.0 NC B:COH601 2.0 52.0 1.0 NA B:COH601 2.1 54.5 1.0 NB B:COH601 2.1 56.4 1.0 ND B:COH601 2.1 41.7 1.0 NE2 B:HIS388 2.1 27.5 0.4 CE1 B:HIS388 2.9 28.0 0.4 C4C B:COH601 3.1 48.2 1.0 C4A B:COH601 3.1 56.1 1.0 C1A B:COH601 3.1 56.2 1.0 C1C B:COH601 3.1 54.4 1.0 C1B B:COH601 3.1 56.1 1.0 C4B B:COH601 3.1 55.8 1.0 C1D B:COH601 3.1 42.8 1.0 C4D B:COH601 3.2 45.6 1.0 CD2 B:HIS388 3.2 28.9 0.4 CHD B:COH601 3.4 42.0 1.0 CHB B:COH601 3.4 55.7 1.0 CHC B:COH601 3.5 55.6 1.0 CHA B:COH601 3.5 50.2 1.0 ND1 B:HIS388 4.1 27.5 0.4 NE2 B:GLN203 4.1 37.9 1.0 CG B:HIS388 4.2 29.0 0.4 C2A B:COH601 4.3 62.1 1.0 C3A B:COH601 4.3 60.6 1.0 C2C B:COH601 4.3 50.3 1.0 C3C B:COH601 4.3 48.4 1.0 C2B B:COH601 4.3 57.1 1.0 C3B B:COH601 4.3 57.1 1.0 C2D B:COH601 4.4 45.4 1.0 C3D B:COH601 4.4 46.7 1.0 CD2 B:HIS388 4.4 27.5 0.6 NE2 B:HIS388 4.7 28.8 0.6 CD B:GLN203 4.8 34.3 1.0 NE2 B:HIS207 4.8 42.1 1.0 CE1 B:HIS207 4.9 41.7 1.0 CG B:GLN203 5.0 24.5 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