Cobalt in PDB 4rut: Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid

All present enzymatic activity of Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid:
1.14.99.1;

The structure of Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid, PDB code: 4rut was solved by S.Xu, S.N.Kudalkar, S.Banerjee, A.Makriyannis, S.P.Nikas, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	112.39 / 2.16
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	215.796, 121.539, 134.943, 90.00, 123.60, 90.00
R / Rfree (%)	17.6 / 22.4

The binding sites of Cobalt atom in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid (pdb code 4rut). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid, PDB code: 4rut:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid


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 Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Co705 b:69.3 occ:1.00 CO A:COH705 0.0 69.3 1.0 NA A:COH705 1.9 51.7 1.0 NC A:COH705 1.9 53.7 1.0 NB A:COH705 1.9 66.4 1.0 ND A:COH705 2.0 58.5 1.0 CE1 A:HIS388 2.6 53.2 1.0 C4C A:COH705 3.0 44.8 1.0 C1A A:COH705 3.0 52.0 1.0 C4B A:COH705 3.0 50.2 1.0 C4A A:COH705 3.0 53.6 1.0 C4D A:COH705 3.0 49.5 1.0 C1C A:COH705 3.0 49.6 1.0 C1D A:COH705 3.0 51.8 1.0 C1B A:COH705 3.0 55.7 1.0 O A:HOH1070 3.4 44.0 1.0 CHA A:COH705 3.4 54.4 1.0 CHD A:COH705 3.4 43.6 1.0 CHB A:COH705 3.4 48.3 1.0 CHC A:COH705 3.4 36.0 1.0 ND1 A:HIS388 3.5 57.8 1.0 NE2 A:HIS388 3.6 55.4 1.0 NE2 A:GLN203 4.2 45.2 1.0 C3C A:COH705 4.3 39.5 1.0 C3B A:COH705 4.3 55.5 1.0 C2A A:COH705 4.3 59.0 1.0 C3A A:COH705 4.3 55.9 1.0 C3D A:COH705 4.3 57.9 1.0 C2C A:COH705 4.4 53.2 1.0 C2D A:COH705 4.4 54.5 1.0 C2B A:COH705 4.4 50.6 1.0 NE2 A:HIS207 4.5 50.4 1.0 CE1 A:HIS207 4.6 49.4 1.0 CG A:HIS388 4.7 57.3 1.0 CD2 A:HIS388 4.7 55.3 1.0 CD A:GLN203 4.9 45.1 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid


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 Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Co705 b:57.0 occ:1.00 CO B:COH705 0.0 57.0 1.0 NC B:COH705 1.9 40.5 1.0 NA B:COH705 1.9 38.5 1.0 NB B:COH705 2.0 51.0 1.0 ND B:COH705 2.0 50.9 1.0 NE2 B:HIS388 2.6 44.5 1.0 C4D B:COH705 3.0 47.2 1.0 C4B B:COH705 3.0 42.8 1.0 C4C B:COH705 3.0 35.4 1.0 C4A B:COH705 3.0 45.0 1.0 C1C B:COH705 3.0 45.5 1.0 C1A B:COH705 3.0 52.0 1.0 C1D B:COH705 3.0 41.5 1.0 C1B B:COH705 3.0 45.9 1.0 CD2 B:HIS388 3.2 49.0 1.0 CHA B:COH705 3.4 45.3 1.0 CHB B:COH705 3.4 43.1 1.0 CHC B:COH705 3.4 41.3 1.0 CHD B:COH705 3.4 40.0 1.0 O B:HOH1067 3.6 56.8 1.0 CE1 B:HIS388 3.7 50.6 1.0 NE2 B:GLN203 4.1 39.0 1.0 C3C B:COH705 4.3 39.2 1.0 C3B B:COH705 4.3 48.6 1.0 C3D B:COH705 4.3 47.5 1.0 C3A B:COH705 4.3 46.6 1.0 C2C B:COH705 4.3 42.4 1.0 C2D B:COH705 4.3 48.2 1.0 C2A B:COH705 4.4 55.3 1.0 C2B B:COH705 4.4 47.9 1.0 CG B:HIS388 4.5 49.8 1.0 NE2 B:HIS207 4.5 56.7 1.0 CE1 B:HIS207 4.6 54.0 1.0 ND1 B:HIS388 4.6 53.3 1.0 CD B:GLN203 4.8 36.1 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Co705 b:44.3 occ:1.00 CO C:COH705 0.0 44.3 1.0 ND C:COH705 1.9 45.5 1.0 NA C:COH705 1.9 46.5 1.0 NC C:COH705 1.9 45.4 1.0 NB C:COH705 2.0 57.0 1.0 NE2 C:HIS388 2.7 60.7 1.0 O C:HOH980 3.0 43.5 1.0 C4C C:COH705 3.0 35.1 1.0 C4D C:COH705 3.0 37.9 1.0 C1D C:COH705 3.0 41.3 1.0 C4A C:COH705 3.0 40.7 1.0 C1A C:COH705 3.0 41.5 1.0 C4B C:COH705 3.0 40.9 1.0 C1B C:COH705 3.0 45.1 1.0 C1C C:COH705 3.0 39.7 1.0 CHB C:COH705 3.4 43.5 1.0 CHA C:COH705 3.4 40.5 1.0 CHD C:COH705 3.4 34.6 1.0 CHC C:COH705 3.4 29.6 1.0 CD2 C:HIS388 3.5 69.8 1.0 CE1 C:HIS388 3.5 61.1 1.0 NE2 C:GLN203 4.2 36.3 1.0 C3C C:COH705 4.3 36.1 1.0 C3B C:COH705 4.3 49.5 1.0 C3A C:COH705 4.3 46.2 1.0 C2A C:COH705 4.3 49.3 1.0 C2D C:COH705 4.3 46.5 1.0 C3D C:COH705 4.3 44.3 1.0 C2C C:COH705 4.4 36.6 1.0 C2B C:COH705 4.4 47.7 1.0 NE2 C:HIS207 4.5 43.3 1.0 CE1 C:HIS207 4.6 46.5 1.0 ND1 C:HIS388 4.6 70.9 1.0 CG C:HIS388 4.6 67.2 1.0 CD C:GLN203 4.9 37.9 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of Murine Cyclooxygenase-2 with 13-Methyl- Arachidonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Co705 b:0.5 occ:1.00 CO D:COH705 0.0 0.5 1.0 NC D:COH705 1.9 40.2 1.0 ND D:COH705 2.0 64.4 1.0 NA D:COH705 2.0 48.5 1.0 NB D:COH705 2.0 63.0 1.0 NE2 D:HIS388 2.6 51.4 1.0 C4C D:COH705 3.0 40.9 1.0 C1C D:COH705 3.0 47.3 1.0 C4D D:COH705 3.0 53.0 1.0 C4B D:COH705 3.0 51.8 1.0 C1D D:COH705 3.0 44.5 1.0 C4A D:COH705 3.0 50.4 1.0 C1A D:COH705 3.0 53.6 1.0 C1B D:COH705 3.0 46.3 1.0 CD2 D:HIS388 3.3 49.3 1.0 CHD D:COH705 3.4 41.2 1.0 CHB D:COH705 3.4 46.5 1.0 CHC D:COH705 3.4 49.3 1.0 CHA D:COH705 3.4 42.9 1.0 O D:HOH935 3.5 48.2 1.0 CE1 D:HIS388 3.6 55.6 1.0 NE2 D:GLN203 4.1 45.7 1.0 C3C D:COH705 4.3 41.6 1.0 C3B D:COH705 4.3 48.8 1.0 C2C D:COH705 4.3 40.9 1.0 C3D D:COH705 4.3 56.5 1.0 C2D D:COH705 4.3 52.7 1.0 C3A D:COH705 4.3 57.0 1.0 C2A D:COH705 4.4 61.4 1.0 C2B D:COH705 4.4 46.2 1.0 CG D:HIS388 4.5 60.9 1.0 NE2 D:HIS207 4.5 62.7 1.0 CE1 D:HIS207 4.6 60.5 1.0 ND1 D:HIS388 4.6 64.5 1.0 CD D:GLN203 4.9 45.8 1.0

S.N.Kudalkar, S.P.Nikas, P.J.Kingsley, S.Xu, J.J.Galigan, C.A.Rouzel, L.Ji, M.R.Eno, A.Makriyannis, L.J.Marnett. 13-Methylarachidonic Acid Is A Positive Allosteric Modulator of Endocannabinoid Oxygenation By Cyclooxygenase To Be Published.