Cobalt in PDB 5fdq: Murine Cox-2 S530T Mutant

All present enzymatic activity of Murine Cox-2 S530T Mutant:
1.14.99.1;

The structure of Murine Cox-2 S530T Mutant, PDB code: 5fdq 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)	19.96 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.163, 132.500, 180.488, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 19.1

The binding sites of Cobalt atom in the Murine Cox-2 S530T Mutant (pdb code 5fdq). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Murine Cox-2 S530T Mutant, PDB code: 5fdq:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Murine Cox-2 S530T Mutant


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Murine Cox-2 S530T Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Co701 b:58.5 occ:1.00 CO A:COH701 0.0 58.5 1.0 NC A:COH701 2.0 64.8 1.0 NB A:COH701 2.1 68.9 1.0 NA A:COH701 2.1 82.3 1.0 NE2 A:HIS388 2.2 23.9 0.4 ND A:COH701 2.2 75.1 1.0 C1C A:COH701 3.0 65.1 1.0 CE1 A:HIS388 3.0 23.8 0.4 C4C A:COH701 3.1 61.8 1.0 C4B A:COH701 3.1 67.2 1.0 C1B A:COH701 3.1 70.8 1.0 C1D A:COH701 3.1 72.1 1.0 C4A A:COH701 3.2 81.2 1.0 C1A A:COH701 3.2 84.2 1.0 C4D A:COH701 3.2 78.9 1.0 CD2 A:HIS388 3.2 23.7 0.4 CHC A:COH701 3.4 66.7 1.0 CHD A:COH701 3.4 66.7 1.0 CHB A:COH701 3.5 75.7 1.0 CHA A:COH701 3.5 82.0 1.0 NE2 A:GLN203 4.0 29.5 1.0 ND1 A:HIS388 4.2 25.3 0.4 C2C A:COH701 4.2 60.4 1.0 C3C A:COH701 4.3 55.9 1.0 CG A:HIS388 4.3 24.1 0.4 C3B A:COH701 4.3 65.8 1.0 C2B A:COH701 4.3 68.4 1.0 C2A A:COH701 4.4 87.5 1.0 C3A A:COH701 4.4 85.2 1.0 C2D A:COH701 4.4 73.4 1.0 C3D A:COH701 4.4 77.3 1.0 NE2 A:HIS207 4.5 46.4 1.0 CD2 A:HIS388 4.6 24.7 0.6 CE1 A:HIS207 4.7 47.5 1.0 CD A:GLN203 4.8 28.8 1.0 NE2 A:HIS388 4.9 22.3 0.6 CG1 A:VAL447 4.9 30.1 1.0 CG A:GLN203 5.0 22.6 1.0

Cobalt binding site 2 out of 2 in the Murine Cox-2 S530T Mutant


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Murine Cox-2 S530T Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Co701 b:49.8 occ:1.00 CO B:COH701 0.0 49.8 1.0 NC B:COH701 2.0 59.0 1.0 NB B:COH701 2.1 54.7 1.0 NE2 B:HIS388 2.2 17.7 0.4 NA B:COH701 2.2 59.9 1.0 ND B:COH701 2.2 60.9 1.0 CE1 B:HIS388 3.0 19.1 0.4 C1C B:COH701 3.0 58.0 1.0 C4C B:COH701 3.0 58.7 1.0 C4B B:COH701 3.1 55.8 1.0 C1D B:COH701 3.1 59.8 1.0 C1B B:COH701 3.1 56.4 1.0 C4A B:COH701 3.2 59.5 1.0 C1A B:COH701 3.2 61.5 1.0 C4D B:COH701 3.2 62.3 1.0 CD2 B:HIS388 3.3 21.2 0.4 CHC B:COH701 3.4 57.2 1.0 CHD B:COH701 3.4 58.1 1.0 CHB B:COH701 3.5 58.1 1.0 CHA B:COH701 3.6 61.3 1.0 NE2 B:GLN203 4.1 35.6 1.0 ND1 B:HIS388 4.1 20.3 0.4 C2C B:COH701 4.2 54.9 1.0 C3C B:COH701 4.2 55.3 1.0 CG B:HIS388 4.3 19.3 0.4 C3B B:COH701 4.3 56.7 1.0 C2B B:COH701 4.3 57.1 1.0 C2D B:COH701 4.4 58.9 1.0 C3A B:COH701 4.4 60.2 1.0 C2A B:COH701 4.4 62.2 1.0 C3D B:COH701 4.5 64.8 1.0 NE2 B:HIS207 4.6 43.5 1.0 CD2 B:HIS388 4.6 18.6 0.6 CE1 B:HIS207 4.6 42.4 1.0 CD B:GLN203 4.8 29.8 1.0 NE2 B:HIS388 4.9 20.8 0.6 CG B:GLN203 4.9 23.0 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