Manganese in PDB 7klb: X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod

All present enzymatic activity of X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod:
1.15.1.1;

The structure of X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod, PDB code: 7klb was solved by J.Azadmanesh, W.E.Lutz, L.Coates, K.L.Weiss, G.E.O.Borgstahl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.46 / 2.16
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.127, 81.127, 242.156, 90, 90, 120
R / Rfree (%)	21.2 / 21.9

The structure of X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Manganese atom in the X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod (pdb code 7klb). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod, PDB code: 7klb:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:25.9 occ:1.00 OD2 A:ASP159 2.1 19.9 1.0 NE2 A:HIS26 2.2 23.5 1.0 NE2 A:HIS163 2.2 24.0 1.0 NE2 A:HIS74 2.3 23.7 1.0 O A:HOH322 2.3 20.1 1.0 CE1 A:HIS26 3.1 24.5 1.0 CG A:ASP159 3.1 26.4 1.0 CD2 A:HIS26 3.2 21.9 1.0 CE1 A:HIS163 3.2 24.6 1.0 CE1 A:HIS74 3.2 22.1 1.0 CD2 A:HIS74 3.2 21.3 1.0 CD2 A:HIS163 3.2 21.2 1.0 OD1 A:ASP159 3.6 23.1 1.0 ND1 A:HIS26 4.3 24.4 1.0 CG A:HIS26 4.3 24.7 1.0 ND1 A:HIS74 4.3 21.2 1.0 ND1 A:HIS163 4.3 21.8 1.0 CZ2 A:TRP123 4.3 20.8 1.0 CG A:HIS74 4.4 23.9 1.0 CG A:HIS163 4.4 24.5 1.0 CB A:ASP159 4.4 21.3 1.0 CB A:TRP161 4.5 20.9 1.0 CG A:TRP161 4.7 21.9 1.0 NE2 A:GLN143 4.7 19.9 1.0 CH2 A:TRP123 4.9 22.2 1.0 CB A:ALA164 5.0 21.1 1.0

Manganese binding site 2 out of 2 in the X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of X-Ray Counterpart to Neutron Structure of Reduced Human Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:23.2 occ:1.00 OD2 B:ASP159 2.1 19.6 1.0 NE2 B:HIS74 2.2 27.0 1.0 NE2 B:HIS26 2.2 21.0 1.0 O B:HOH327 2.3 17.1 1.0 NE2 B:HIS163 2.3 21.7 1.0 CE1 B:HIS26 3.1 22.9 1.0 CG B:ASP159 3.1 20.5 1.0 CD2 B:HIS74 3.1 24.4 1.0 CE1 B:HIS74 3.1 25.1 1.0 CD2 B:HIS26 3.2 19.1 1.0 CE1 B:HIS163 3.2 21.7 1.0 CD2 B:HIS163 3.3 20.8 1.0 OD1 B:ASP159 3.6 23.0 1.0 ND1 B:HIS26 4.2 23.1 1.0 ND1 B:HIS74 4.2 20.2 1.0 CG B:HIS74 4.3 20.2 1.0 CZ2 B:TRP123 4.3 19.8 1.0 CG B:HIS26 4.3 20.1 1.0 ND1 B:HIS163 4.3 21.6 1.0 CB B:ASP159 4.4 21.2 1.0 CG B:HIS163 4.4 23.7 1.0 CB B:TRP161 4.5 21.8 1.0 NE2 B:GLN143 4.7 19.8 1.0 CG B:TRP161 4.7 21.2 1.0 CH2 B:TRP123 4.8 19.6 1.0 CB B:ALA164 4.9 20.0 1.0

J.Azadmanesh, W.E.Lutz, L.Coates, K.L.Weiss, G.E.O.Borgstahl. Direct Detection of Coupled Proton and Electron Transfers in Human Manganese Superoxide Dismutase. Nat Commun V. 12 2079 2021.
ISSN: ESSN 2041-1723
PubMed: 33824320
DOI: 10.1038/S41467-021-22290-1