Cobalt in PDB 5jw1: Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant

All present enzymatic activity of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant:
1.14.99.1;

The structure of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant, PDB code: 5jw1 was solved by M.G.Malkowski, B.J.Orlando, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.82
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.362, 132.198, 180.392, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.6

The structure of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Cobalt atom in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant (pdb code 5jw1). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant, PDB code: 5jw1:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Co601 b:0.7 occ:1.00 CO A:COH601 0.0 0.7 1.0 NC A:COH601 2.1 82.2 1.0 NA A:COH601 2.1 0.7 1.0 NB A:COH601 2.1 87.5 1.0 ND A:COH601 2.1 89.8 1.0 C1C A:COH601 3.1 93.5 1.0 C4B A:COH601 3.1 95.7 1.0 C4D A:COH601 3.1 92.1 1.0 C1B A:COH601 3.1 91.1 1.0 C1A A:COH601 3.1 0.9 1.0 C4C A:COH601 3.1 74.8 1.0 C1D A:COH601 3.1 70.0 1.0 C4A A:COH601 3.1 98.0 1.0 CHC A:COH601 3.4 97.8 1.0 CHA A:COH601 3.4 90.2 1.0 CHD A:COH601 3.4 65.8 1.0 CHB A:COH601 3.5 89.7 1.0 C3B A:COH601 4.3 97.2 1.0 C2B A:COH601 4.3 93.5 1.0 C2C A:COH601 4.3 75.7 1.0 NE2 A:HIS389 4.3 44.6 1.0 C3C A:COH601 4.3 66.8 1.0 C2A A:COH601 4.3 0.7 1.0 C3D A:COH601 4.3 78.6 1.0 C3A A:COH601 4.3 0.8 1.0 C2D A:COH601 4.3 62.3 1.0 CD2 A:HIS389 4.3 42.9 1.0 CE1 A:HIS208 4.4 54.6 1.0 NE2 A:HIS208 4.6 52.5 1.0 NE2 A:GLN204 4.7 48.0 1.0 CG1 A:VAL448 4.8 52.3 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Celecoxib Bound to S121P Murine Cox-2 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Co601 b:0.1 occ:1.00 CO B:COH601 0.0 0.1 1.0 NC B:COH601 2.1 86.5 1.0 NA B:COH601 2.1 92.0 1.0 NB B:COH601 2.1 96.2 1.0 ND B:COH601 2.1 78.7 1.0 C1D B:COH601 3.1 66.0 1.0 C4C B:COH601 3.1 71.6 1.0 C1B B:COH601 3.1 88.6 1.0 C4A B:COH601 3.1 98.4 1.0 C1A B:COH601 3.1 96.8 1.0 C4D B:COH601 3.1 79.8 1.0 C1C B:COH601 3.1 87.5 1.0 C4B B:COH601 3.1 90.5 1.0 CHD B:COH601 3.4 75.0 1.0 CHB B:COH601 3.4 94.6 1.0 CHA B:COH601 3.5 90.2 1.0 CHC B:COH601 3.5 88.8 1.0 CD2 B:HIS389 4.1 40.5 1.0 C2B B:COH601 4.3 78.5 1.0 C2D B:COH601 4.3 59.1 1.0 C3C B:COH601 4.3 62.1 1.0 C3A B:COH601 4.3 94.2 1.0 C2A B:COH601 4.3 99.1 1.0 C2C B:COH601 4.3 64.7 1.0 C3D B:COH601 4.3 68.7 1.0 NE2 B:HIS389 4.3 40.5 1.0 C3B B:COH601 4.3 75.2 1.0 NE2 B:GLN204 4.7 45.9 1.0 CE1 B:HIS208 4.8 61.9 1.0 NE2 B:HIS208 4.9 56.1 1.0 CG1 B:VAL448 5.0 41.1 1.0

L.Dong, C.Yuan, B.J.Orlando, M.G.Malkowski, W.L.Smith. Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves A Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem. V. 291 25641 2016.
ISSN: ESSN 1083-351X
PubMed: 27756840
DOI: 10.1074/JBC.M116.757310