Magnesium in PDB 4tsk: Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius

All present enzymatic activity of Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius:
1.1.1.86;

The structure of Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius, PDB code: 4tsk was solved by J.K.B.Cahn, S.Brinkmann-Chen, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	124.10 / 2.50
Space group	P 2 3
Cell size a, b, c (Å), α, β, γ (°)	124.099, 124.099, 124.099, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.2

The binding sites of Magnesium atom in the Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius (pdb code 4tsk). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius, PDB code: 4tsk:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:18.0 occ:1.00 O A:HOH526 2.4 52.1 1.0 O A:ARG247 2.5 31.8 1.0 O A:ILE250 2.6 31.2 1.0 OD1 A:ASP252 2.6 31.8 1.0 OE1 A:GLN255 2.6 36.3 1.0 O A:HOH519 3.1 35.1 1.0 O A:TYR248 3.2 32.9 1.0 C A:ARG247 3.6 32.1 1.0 CD A:GLN255 3.7 32.7 1.0 C A:ILE250 3.7 27.0 1.0 C A:SER251 3.8 27.9 1.0 CG A:ASP252 3.8 32.5 1.0 N A:ASP252 3.8 26.7 1.0 C A:TYR248 3.8 29.9 1.0 O A:SER251 3.9 31.3 1.0 CA A:ASP252 4.0 28.1 1.0 CA A:TYR248 4.1 33.1 1.0 N A:TYR248 4.3 31.9 1.0 CB A:GLN255 4.3 32.1 1.0 CA A:SER251 4.4 26.1 1.0 CG1 A:ILE250 4.4 31.6 1.0 CG A:GLN255 4.5 34.3 1.0 N A:SER251 4.5 24.9 1.0 CB A:ASP252 4.5 29.4 1.0 N A:ILE250 4.6 30.3 1.0 NE2 A:GLN255 4.6 30.8 1.0 CA A:ILE250 4.7 27.7 1.0 OD2 A:ASP252 4.8 34.7 1.0 N A:SER249 4.8 29.9 1.0 CA A:ARG247 4.8 30.6 1.0 C A:SER249 4.9 30.9 1.0

Magnesium binding site 2 out of 3 in the Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:33.2 occ:1.00 O4 A:TLA404 2.5 54.5 1.0 OD1 A:ASP190 2.7 33.0 1.0 O2 A:TLA404 2.8 43.0 1.0 O A:ASP190 2.9 30.3 1.0 OE1 A:GLU194 3.2 28.1 1.0 C4 A:TLA404 3.2 59.0 1.0 CG A:ASP190 3.3 29.5 1.0 CB A:GLU194 3.7 29.9 1.0 C A:ASP190 3.7 29.5 1.0 CA A:ASP190 3.7 29.2 1.0 N A:GLU194 3.8 29.9 1.0 OD2 A:ASP190 3.8 31.5 1.0 O41 A:TLA404 3.9 74.9 1.0 C3 A:TLA404 4.0 67.3 1.0 C2 A:TLA404 4.0 51.8 1.0 CD A:GLU194 4.0 32.7 1.0 MG A:MG403 4.0 34.9 1.0 CB A:ASP190 4.1 31.4 1.0 CG A:GLU194 4.2 32.7 1.0 CA A:GLU194 4.2 29.6 1.0 CD1 A:LEU198 4.2 34.2 1.0 O A:HOH515 4.3 33.6 1.0 C A:GLY193 4.6 27.5 1.0 CA A:GLY193 4.8 25.9 1.0 C1 A:TLA404 4.9 42.5 1.0 N A:LEU191 4.9 28.8 1.0 NZ A:LYS130 5.0 46.3 1.0

Magnesium binding site 3 out of 3 in the Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ketol-Acid Reductoisomerase From Alicyclobacillus Acidocaldarius within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:34.9 occ:1.00 OD2 A:ASP190 2.0 31.5 1.0 O A:HOH512 2.1 29.9 1.0 O A:HOH523 2.1 30.6 1.0 O1 A:TLA404 2.1 41.5 1.0 O2 A:TLA404 2.2 43.0 1.0 OE1 A:GLU194 2.2 28.1 1.0 C2 A:TLA404 2.8 51.8 1.0 C1 A:TLA404 2.8 42.5 1.0 CG A:ASP190 3.0 29.5 1.0 CD A:GLU194 3.1 32.7 1.0 OE2 A:GLU194 3.3 30.0 1.0 OD1 A:ASP190 3.4 33.0 1.0 O11 A:TLA404 4.0 33.7 1.0 MG A:MG402 4.0 33.2 1.0 CE1 A:HIS107 4.1 31.9 1.0 C3 A:TLA404 4.1 67.3 1.0 O41 A:TLA404 4.1 74.9 1.0 C4 A:TLA404 4.2 59.0 1.0 NE2 A:HIS107 4.2 31.5 1.0 O A:HOH546 4.2 31.6 1.0 CB A:ASP190 4.3 31.4 1.0 O A:HOH515 4.4 33.6 1.0 ND1 A:HIS107 4.4 35.0 1.0 O A:ASP190 4.5 30.3 1.0 CG A:GLU194 4.6 32.7 1.0 CD2 A:HIS107 4.6 34.5 1.0 O4 A:TLA404 4.7 54.5 1.0 C A:ASP190 4.7 29.5 1.0 CG A:HIS107 4.7 34.6 1.0 O2D A:NDP405 4.7 35.3 1.0 C5N A:NDP405 5.0 36.5 1.0

J.K.B.Cahn, S.Brinkmann-Chen, T.Spatzal, A.R.Buller, F.H.Arnold. The Structural Diversity of Ketol-Acid Reductoisomerases To Be Published.