Calcium in PDB 7aq0: Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A

All present enzymatic activity of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A:
1.7.2.4;

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A, PDB code: 7aq0 was solved by L.Zhang, E.Bill, P.M.H.Kroneck, O.Einsle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.34 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.216, 76.715, 108.996, 90, 93.33, 90
R / Rfree (%)	16 / 20.1

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Sodium	(Na)	2 atoms
Copper	(Cu)	12 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A (pdb code 7aq0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A, PDB code: 7aq0:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca703 b:16.2 occ:0.45 OE2 A:GLU259 2.1 40.4 1.0 O A:TYR256 2.3 40.8 1.0 O A:MET267 2.4 62.4 1.0 OD1 A:ASP273 2.4 37.5 1.0 OD1 A:ASN324 2.5 29.4 1.0 OD2 A:ASP273 2.6 38.3 1.0 OE1 A:GLU259 2.7 42.3 1.0 CD A:GLU259 2.8 49.6 1.0 O A:HOH806 2.8 46.0 1.0 CG A:ASP273 2.9 41.2 1.0 CG A:ASN324 3.5 29.6 1.0 C A:TYR256 3.5 41.4 1.0 C A:MET267 3.6 62.8 1.0 ND2 A:ASN324 4.0 31.7 1.0 CA A:ASN257 4.2 44.2 1.0 N A:ASN257 4.2 42.0 1.0 CG A:GLU259 4.3 50.8 1.0 N A:SER258 4.3 33.9 1.0 N A:MET268 4.4 60.6 1.0 CA A:TYR256 4.4 43.9 1.0 CA A:MET268 4.4 58.9 1.0 CB A:ASP273 4.4 32.6 1.0 OG A:SER258 4.5 46.0 1.0 CA A:MET267 4.5 57.3 1.0 CA A:ASN324 4.5 27.5 1.0 N A:ASN324 4.6 27.6 1.0 CB A:ASN324 4.6 31.1 1.0 CB A:ASN270 4.7 47.0 1.0 C A:ASN257 4.7 41.4 1.0 O A:ASN270 4.8 35.4 1.0 N A:ASN270 4.8 56.1 1.0 C A:MET268 4.8 59.8 1.0 N A:ARG269 4.9 62.7 1.0 N A:GLU259 5.0 33.5 1.0

Calcium binding site 2 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca704 b:23.3 occ:0.78 O B:HOH831 2.3 29.8 1.0 OE2 B:GLU259 2.4 32.8 1.0 O B:MET267 2.4 30.8 1.0 OD1 B:ASN324 2.4 26.6 1.0 O B:TYR256 2.5 31.8 1.0 OD1 B:ASP273 2.5 27.6 1.0 OD2 B:ASP273 2.7 24.7 1.0 OE1 B:GLU259 2.8 31.7 1.0 CD B:GLU259 2.9 34.5 1.0 CG B:ASP273 3.0 33.2 1.0 CG B:ASN324 3.5 31.1 1.0 C B:TYR256 3.5 28.6 1.0 C B:MET267 3.5 32.7 1.0 ND2 B:ASN324 4.0 31.6 1.0 CA B:MET268 4.3 35.1 1.0 N B:ASN257 4.4 31.2 1.0 N B:MET268 4.4 29.6 1.0 CA B:TYR256 4.4 29.4 1.0 N B:SER258 4.4 30.0 1.0 CA B:ASN257 4.4 33.4 1.0 CG B:GLU259 4.4 30.9 1.0 OG B:SER258 4.4 33.1 1.0 CA B:MET267 4.5 34.0 1.0 CB B:ASP273 4.5 30.9 1.0 O B:ASN270 4.6 39.1 1.0 N B:ASN324 4.6 23.4 1.0 CA B:ASN324 4.7 21.9 1.0 CB B:ASN324 4.7 27.4 1.0 C B:MET268 4.7 34.4 1.0 CB B:ASN270 4.8 33.9 1.0 N B:ASN270 4.8 30.6 1.0 N B:ARG269 4.9 38.7 1.0 C B:ASN257 4.9 36.7 1.0

L.Zhang, E.Bill, P.M.H.Kroneck, O.Einsle. Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 33377777
DOI: 10.1021/JACS.0C10057