Calcium in PDB 7aq8: Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A

All present enzymatic activity of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A:
1.7.2.4;

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A, PDB code: 7aq8 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)	69.43 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.545, 76.667, 109.062, 90, 93.27, 90
R / Rfree (%)	15.8 / 21.7

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Zinc	(Zn)	2 atoms
Chlorine	(Cl)	2 atoms
Sodium	(Na)	2 atoms
Copper	(Cu)	8 atoms

The binding sites of Calcium atom in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A (pdb code 7aq8). 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, H583Y/D576A, PDB code: 7aq8:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A


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, H583Y/D576A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca703 b:44.2 occ:0.60 O A:TYR256 2.4 69.7 1.0 OD2 A:ASP273 2.5 60.6 1.0 OD1 A:ASN324 2.8 54.0 1.0 OD1 A:ASP273 2.9 58.7 1.0 CG A:ASP273 3.1 61.0 1.0 NZ A:LYS323 3.1 84.9 1.0 C A:TYR256 3.6 61.5 1.0 CG A:ASN324 3.9 41.4 1.0 CB A:ASN270 4.0 85.4 1.0 CA A:ASN257 4.1 80.5 1.0 OG A:SER258 4.2 81.5 1.0 N A:SER258 4.3 69.9 1.0 N A:ASN257 4.3 67.4 1.0 CE A:LYS323 4.4 80.2 1.0 ND2 A:ASN324 4.5 47.1 1.0 CB A:ASP273 4.6 51.6 1.0 C A:ASN257 4.6 79.3 1.0 CA A:TYR256 4.6 64.4 1.0 O A:ASN270 4.7 80.2 1.0 N A:GLU259 4.7 70.0 1.0 N A:ASN270 4.8 75.7 1.0 OD1 A:ASN257 4.9 90.2 1.0 CA A:ASN270 4.9 81.4 1.0 N A:ASN324 5.0 33.9 1.0 CA A:ASN324 5.0 44.7 1.0 CB A:GLU259 5.0 83.8 1.0

Calcium binding site 2 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A


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, H583Y/D576A within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca703 b:28.3 occ:0.68 OD1 B:ASN324 2.3 42.1 1.0 O B:HOH834 2.3 37.5 1.0 O B:TYR256 2.4 40.7 1.0 O B:MET267 2.4 39.5 1.0 OE2 B:GLU259 2.5 43.0 1.0 OD2 B:ASP273 2.6 38.0 1.0 OD1 B:ASP273 2.7 36.1 1.0 OE1 B:GLU259 2.8 41.7 1.0 CD B:GLU259 3.0 42.3 1.0 CG B:ASP273 3.0 38.0 1.0 CG B:ASN324 3.4 42.2 1.0 C B:MET267 3.5 48.3 1.0 C B:TYR256 3.5 36.1 1.0 ND2 B:ASN324 4.0 42.8 1.0 N B:MET268 4.3 46.2 1.0 CA B:MET268 4.3 45.7 1.0 N B:ASN257 4.4 38.4 1.0 CA B:TYR256 4.4 40.7 1.0 CA B:ASN257 4.4 39.7 1.0 N B:SER258 4.4 34.5 1.0 CA B:MET267 4.4 47.8 1.0 CG B:GLU259 4.5 38.8 1.0 N B:ASN324 4.5 42.4 1.0 OG B:SER258 4.5 43.8 1.0 CB B:ASP273 4.6 27.6 1.0 CA B:ASN324 4.6 38.7 1.0 CB B:ASN324 4.6 38.8 1.0 C B:MET268 4.6 45.6 1.0 O B:ASN270 4.7 46.0 1.0 N B:ASN270 4.8 50.9 1.0 C B:ASN257 4.9 48.5 1.0 N B:ARG269 4.9 42.3 1.0 CB B:ASN270 4.9 46.4 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