Magnesium in PDB 6ll1: Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase

The structure of Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase, PDB code: 6ll1 was solved by Y.X.Wang, C.Suzuki-Minakuchi, H.Nojiri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.45 / 2.15
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	91.738, 91.738, 240.024, 90, 90, 120
R / Rfree (%)	15.3 / 20.9

The structure of Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase also contains other interesting chemical elements:

Iron

(Fe)

9 atoms

The binding sites of Magnesium atom in the Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase (pdb code 6ll1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase, PDB code: 6ll1:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:26.9 occ:1.00 O A:HOH632 1.9 27.4 1.0 O A:HOH596 2.0 27.2 1.0 O A:HOH621 2.0 21.4 1.0 O A:HOH556 2.1 24.5 1.0 O A:HOH555 2.1 21.6 1.0 O A:GLU100 2.1 20.9 1.0 C A:GLU100 3.3 20.7 1.0 O A:HOH584 3.9 17.4 1.0 CA A:GLU100 4.0 22.6 1.0 O A:HOH612 4.2 36.0 1.0 N A:ASP101 4.2 18.2 1.0 OE2 A:GLU100 4.2 42.5 1.0 O A:TRP99 4.2 17.6 1.0 O A:HOH575 4.3 22.8 1.0 OG1 A:THR123 4.3 21.4 1.0 CA A:ASP101 4.4 19.1 1.0 C1 A:EDO408 4.4 33.9 1.0 CB A:THR123 4.5 20.2 1.0 CD A:GLU100 4.7 40.4 1.0 C2 A:EDO408 4.7 27.7 1.0 CG A:GLU100 4.7 32.7 1.0 CG2 A:THR123 4.8 20.7 1.0 O1 A:EDO408 4.8 38.2 1.0 CD2 A:TYR63 4.9 19.0 1.0 CB A:GLU100 5.0 27.6 1.0

Magnesium binding site 2 out of 3 in the Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:36.1 occ:1.00 O B:HOH641 1.9 38.3 1.0 O B:TYR253 2.0 29.6 1.0 O B:HOH543 2.1 19.5 1.0 O B:HOH613 2.1 21.6 1.0 OD1 B:ASP197 2.3 23.9 1.0 C B:TYR253 3.2 25.4 1.0 CG B:ASP197 3.6 27.7 1.0 CA B:GLY254 3.9 26.6 1.0 N B:GLY254 4.0 28.0 1.0 N B:TYR253 4.2 25.8 1.0 CA B:TYR253 4.2 27.6 1.0 O B:LEU198 4.3 17.8 1.0 CA B:ASP197 4.3 24.1 1.0 OD2 B:ASP197 4.4 29.4 1.0 O B:VAL193 4.5 19.6 1.0 C B:ALA252 4.5 22.6 1.0 CB B:ASP197 4.5 26.9 1.0 CB B:ALA252 4.6 21.0 1.0 C B:ASP197 4.7 22.8 1.0 CB B:TYR253 4.7 27.8 1.0 CA B:ALA252 4.8 20.8 1.0 O B:LYS194 4.9 19.2 1.0 O B:ALA252 4.9 23.7 1.0

Magnesium binding site 3 out of 3 in the Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A- Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg402 b:40.3 occ:1.00 O C:HOH526 2.0 37.2 1.0 O C:GLU100 2.1 24.7 1.0 O C:HOH632 2.1 38.0 1.0 O C:HOH635 2.1 27.9 1.0 O C:HOH578 2.2 24.2 1.0 O C:HOH623 2.2 35.2 1.0 C C:GLU100 3.2 26.2 1.0 O C:HOH637 3.9 43.1 1.0 O C:HOH573 4.0 17.5 1.0 CA C:GLU100 4.0 27.6 1.0 OG1 C:THR123 4.1 28.9 1.0 O C:HOH540 4.2 41.4 1.0 N C:ASP101 4.2 23.1 1.0 O C:HOH627 4.2 43.0 1.0 O C:HOH641 4.2 39.4 1.0 OE2 C:GLU100 4.2 42.5 1.0 CA C:ASP101 4.4 27.1 1.0 CD C:GLU100 4.5 43.2 1.0 O C:TRP99 4.5 24.8 1.0 O C:HOH590 4.5 32.0 1.0 CB C:THR123 4.6 23.4 1.0 CG C:GLU100 4.7 37.0 1.0 CG2 C:THR123 4.9 23.3 1.0 CB C:GLU100 4.9 33.6 1.0

Y.X.Wang, C.Suzuki-Minakuchi, H.Nojiri. Oxygen-Exposed Reduced Terminal Oxygenase in Carbazole 1,9A-Dioxygenase To Be Published.