Manganese in PDB 7kku: X-Ray Counterpart to Neutron Structure of Oxidized Human Mnsod

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

The structure of X-Ray Counterpart to Neutron Structure of Oxidized Human Mnsod, PDB code: 7kku 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)	40.27 / 2.02
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.138, 81.138, 241.631, 90, 90, 120
R / Rfree (%)	21.7 / 25.2

The binding sites of Manganese atom in the X-Ray Counterpart to Neutron Structure of Oxidized Human Mnsod (pdb code 7kku). 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 Oxidized Human Mnsod, PDB code: 7kku:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the X-Ray Counterpart to Neutron Structure of Oxidized 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 Oxidized Human Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:17.2 occ:1.00 O A:HOH324 1.9 17.5 1.0 OD2 A:ASP159 2.0 24.9 1.0 NE2 A:HIS26 2.0 15.2 1.0 NE2 A:HIS163 2.1 18.0 1.0 NE2 A:HIS74 2.1 23.5 1.0 CE1 A:HIS26 2.9 18.1 1.0 CE1 A:HIS74 2.9 19.2 1.0 CE1 A:HIS163 3.0 26.5 1.0 CG A:ASP159 3.1 15.6 1.0 CD2 A:HIS26 3.1 16.0 1.0 CD2 A:HIS163 3.2 23.8 1.0 CD2 A:HIS74 3.2 12.2 1.0 OD1 A:ASP159 3.6 14.5 1.0 ND1 A:HIS26 4.0 18.7 1.0 ND1 A:HIS74 4.1 16.2 1.0 ND1 A:HIS163 4.1 19.3 1.0 CG A:HIS26 4.2 17.4 1.0 CZ2 A:TRP123 4.2 14.5 1.0 CG A:HIS74 4.3 18.6 1.0 CG A:HIS163 4.3 22.6 1.0 CB A:ASP159 4.4 19.0 1.0 CB A:TRP161 4.4 13.9 1.0 NE2 A:GLN143 4.5 15.7 1.0 CG A:TRP161 4.6 22.0 1.0 CH2 A:TRP123 4.9 13.8 1.0 CD1 A:TRP161 4.9 14.6 1.0 CB A:ALA164 5.0 23.9 1.0 CE2 A:TRP123 5.0 16.1 1.0

Manganese binding site 2 out of 2 in the X-Ray Counterpart to Neutron Structure of Oxidized 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 Oxidized Human Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:16.9 occ:1.00 O B:HOH308 1.9 12.7 1.0 OD2 B:ASP159 2.0 14.6 1.0 NE2 B:HIS26 2.0 15.4 1.0 NE2 B:HIS163 2.1 24.9 1.0 NE2 B:HIS74 2.1 17.8 1.0 CE1 B:HIS26 2.9 16.9 1.0 CE1 B:HIS74 3.0 17.7 1.0 CE1 B:HIS163 3.0 20.1 1.0 CD2 B:HIS26 3.1 13.0 1.0 CG B:ASP159 3.1 18.2 1.0 CD2 B:HIS163 3.2 17.5 1.0 CD2 B:HIS74 3.2 15.3 1.0 OD1 B:ASP159 3.6 13.4 1.0 ND1 B:HIS26 4.1 17.6 1.0 ND1 B:HIS74 4.1 15.9 1.0 ND1 B:HIS163 4.2 22.4 1.0 CG B:HIS26 4.2 16.5 1.0 CG B:HIS74 4.3 18.0 1.0 CG B:HIS163 4.3 19.7 1.0 CZ2 B:TRP123 4.4 15.1 1.0 CB B:ASP159 4.4 16.5 1.0 CB B:TRP161 4.5 16.1 1.0 NE2 B:GLN143 4.6 15.3 1.0 CG B:TRP161 4.7 17.8 1.0 CH2 B:TRP123 4.9 13.2 1.0 CB B:ALA164 5.0 13.6 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