Magnesium in PDB 8upn: Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb

All present enzymatic activity of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb:
1.1.1.86;

The structure of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb, PDB code: 8upn was solved by X.Lin, T.Lonhienne, L.W.Guddat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.74 / 2.59
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	130.72, 130.72, 130.72, 90, 90, 90
R / Rfree (%)	20.1 / 24.6

The structure of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb (pdb code 8upn). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb, PDB code: 8upn:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:82.3 occ:0.58 O07 A:WXU405 2.0 82.1 1.0 O A:HOH501 2.0 63.2 1.0 OD1 A:ASP192 2.3 90.2 1.0 C04 A:WXU405 3.2 81.5 1.0 CG A:GLU196 3.4 83.1 1.0 O09 A:WXU405 3.4 72.7 1.0 OE2 A:GLU196 3.6 86.3 1.0 CG A:ASP192 3.6 91.5 1.0 C05 A:WXU405 3.6 81.1 1.0 CD1 A:LEU200 3.7 60.2 1.0 CD A:GLU196 4.0 89.0 1.0 C02 A:WXU405 4.1 79.2 0.0 C03 A:WXU405 4.1 81.8 1.0 O A:ASP192 4.2 71.3 1.0 MG A:MG402 4.2 65.2 0.5 C06 A:WXU405 4.2 81.0 1.0 OD2 A:ASP192 4.3 101.7 1.0 CB A:ASP192 4.5 84.7 1.0 CA A:ASP192 4.5 76.5 1.0 C A:ASP192 4.7 72.0 1.0 CB A:GLU196 4.7 77.1 1.0 N A:GLU196 4.8 69.1 1.0 CG A:LEU200 4.9 57.9 1.0

Magnesium binding site 2 out of 2 in the Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Campylobacter Jejuni Ketol-Acid Reductoisomerase in Complex with Nadp+ and Hmkb within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:65.2 occ:0.47 OD2 A:ASP192 1.8 101.7 1.0 O09 A:WXU405 1.8 72.7 1.0 OE2 A:GLU196 1.9 86.3 1.0 O A:HOH506 1.9 69.3 1.0 O A:HOH507 2.0 67.7 1.0 O01 A:WXU405 2.0 80.8 1.0 C02 A:WXU405 2.1 79.2 0.0 CG A:ASP192 2.6 91.5 1.0 OD1 A:ASP192 2.9 90.2 1.0 CD A:GLU196 3.0 89.0 1.0 C03 A:WXU405 3.6 81.8 1.0 OE1 A:GLU196 3.7 100.0 1.0 O07 A:WXU405 4.0 82.1 1.0 CB A:ASP192 4.1 84.7 1.0 CG A:GLU196 4.2 83.1 1.0 MG A:MG401 4.2 82.3 0.6 O A:HOH501 4.3 63.2 1.0 C04 A:WXU405 4.3 81.5 1.0 CE1 A:HIS109 4.3 67.4 1.0 O08 A:WXU405 4.4 84.8 1.0 NE2 A:HIS109 4.6 68.2 1.0 C A:ASP192 4.8 72.0 1.0 ND1 A:HIS109 4.9 67.5 1.0 O A:ASP192 4.9 71.3 1.0 C05 A:WXU405 4.9 81.1 1.0 CA A:ASP192 5.0 76.5 1.0

X.Lin, T.Lonhienne, Y.Lv, J.Kurz, R.Mcgeary, G.Schenk, L.W.Guddat. Mapping of the Reaction Trajectory Catalyzed By Class I Ketol-Acid Reductoisomerase Acs Catalysis 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C00958