Chlorine 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
Calcium	(Ca)	2 atoms
Zinc	(Zn)	2 atoms
Sodium	(Na)	2 atoms
Copper	(Cu)	8 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y/D576A, PDB code: 7aq8:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl709 b:27.5 occ:0.64 NH1 A:ARG181 3.1 37.4 1.0 ND1 A:HIS382 3.2 53.1 1.0 N A:CYS328 3.3 27.6 1.0 CE1 A:HIS382 3.4 55.7 1.0 ND2 A:ASN329 3.4 27.0 1.0 O A:HOH1053 3.5 48.9 1.0 CB A:ASN241 3.6 25.1 1.0 NH2 A:ARG181 3.6 45.9 1.0 CG A:ASN241 3.6 29.1 1.0 O A:CYS328 3.6 30.6 1.0 OD1 A:ASN241 3.7 46.2 1.0 CA A:GLY327 3.8 31.2 1.0 CZ A:ARG181 3.8 40.5 1.0 CG A:ASN329 4.0 35.5 1.0 C A:CYS328 4.0 32.8 1.0 C A:GLY327 4.1 24.9 1.0 OD1 A:ASN329 4.1 31.1 1.0 ND2 A:ASN241 4.2 34.1 1.0 CA A:CYS328 4.2 34.5 1.0 O A:HOH1071 4.3 57.8 1.0 CE1 A:HIS433 4.3 44.6 1.0 O A:HOH1106 4.3 33.2 1.0 CG A:HIS382 4.6 46.9 1.0 NE2 A:HIS382 4.7 52.9 1.0 CB A:CYS328 4.8 33.6 1.0 ND1 A:HIS433 4.9 40.4 1.0 N A:ASN329 4.9 30.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl707 b:35.3 occ:0.80 O B:HOH821 3.1 56.5 1.0 CE1 B:HIS382 3.2 56.7 1.0 ND1 B:HIS382 3.2 59.3 1.0 NH1 B:ARG181 3.2 45.2 1.0 N B:CYS328 3.3 31.9 1.0 CB B:ASN241 3.5 30.8 1.0 CG B:ASN241 3.5 39.0 1.0 ND2 B:ASN329 3.6 38.4 1.0 NH2 B:ARG181 3.6 50.9 1.0 CA B:GLY327 3.6 25.4 1.0 OD1 B:ASN241 3.8 52.1 1.0 O B:CYS328 3.9 39.1 1.0 CZ B:ARG181 3.9 49.1 1.0 C B:GLY327 4.0 34.1 1.0 ND2 B:ASN241 4.1 40.5 1.0 CG B:ASN329 4.2 37.8 1.0 OD1 B:ASN329 4.2 32.6 1.0 C B:CYS328 4.2 36.5 1.0 CA B:CYS328 4.3 37.2 1.0 CE1 B:HIS433 4.4 41.0 1.0 O B:HOH1069 4.4 52.2 1.0 NE2 B:HIS382 4.5 53.7 1.0 O B:HOH1035 4.5 33.1 1.0 CG B:HIS382 4.6 53.1 1.0 N B:GLY327 4.8 32.9 1.0 CB B:CYS328 4.9 29.4 1.0 ND1 B:HIS433 4.9 31.8 1.0 CA B:ASN241 4.9 27.9 1.0 O B:HIS326 5.0 32.5 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