Chlorine 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:

Calcium	(Ca)	2 atoms
Potassium	(K)	2 atoms
Sodium	(Na)	2 atoms
Copper	(Cu)	12 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, D576A/S550A, PDB code: 7aq0:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl707 b:15.8 occ:0.67 NH1 A:ARG181 3.1 23.1 1.0 ND1 A:HIS382 3.1 25.9 1.0 O A:HOH934 3.2 25.3 1.0 ND2 A:ASN329 3.2 19.0 1.0 N A:CYS328 3.2 15.4 1.0 CE1 A:HIS382 3.3 31.1 1.0 NH2 A:ARG181 3.5 32.2 1.0 CB A:ASN241 3.6 14.9 1.0 CA A:GLY327 3.7 20.4 1.0 O A:CYS328 3.7 19.8 1.0 CG A:ASN241 3.8 19.2 1.0 CZ A:ARG181 3.8 27.8 1.0 O A:HOH942 3.8 35.4 1.0 CG A:ASN329 3.9 19.4 1.0 OD1 A:ASN329 3.9 20.2 1.0 C A:GLY327 4.0 14.6 1.0 OD1 A:ASN241 4.1 26.0 1.0 C A:CYS328 4.1 21.4 1.0 CE1 A:HIS433 4.2 26.2 1.0 CA A:CYS328 4.2 18.4 1.0 ND2 A:ASN241 4.3 28.2 1.0 CG A:HIS382 4.4 25.4 1.0 O A:HOH1139 4.5 21.3 1.0 NE2 A:HIS382 4.6 31.3 1.0 ND1 A:HIS433 4.8 24.2 1.0 N A:ASN329 4.9 20.8 1.0 CB A:CYS328 4.9 19.2 1.0 N A:GLY327 4.9 22.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl708 b:25.7 occ:0.86 O B:HOH1117 2.9 43.5 1.0 ND1 B:HIS382 3.2 39.2 1.0 NH1 B:ARG181 3.2 31.1 1.0 N B:CYS328 3.3 22.0 1.0 ND2 B:ASN329 3.3 23.8 1.0 CE1 B:HIS382 3.4 42.0 1.0 NH2 B:ARG181 3.5 32.3 1.0 CB B:ASN241 3.6 20.0 1.0 CA B:GLY327 3.6 20.7 1.0 O B:CYS328 3.7 26.9 1.0 CG B:ASN241 3.8 24.1 1.0 CZ B:ARG181 3.8 37.1 1.0 O B:HOH1001 3.9 39.2 1.0 C B:GLY327 4.0 23.6 1.0 CG B:ASN329 4.0 22.7 1.0 OD1 B:ASN329 4.0 25.3 1.0 ND2 B:ASN241 4.0 27.2 1.0 C B:CYS328 4.1 26.8 1.0 CE1 B:HIS433 4.2 37.1 1.0 CA B:CYS328 4.3 24.0 1.0 OD1 B:ASN241 4.3 30.5 1.0 O B:HOH1095 4.5 23.1 1.0 O B:HOH1131 4.6 49.3 1.0 CG B:HIS382 4.6 36.8 1.0 NE2 B:HIS382 4.7 39.6 1.0 ND1 B:HIS433 4.9 32.3 1.0 N B:GLY327 4.9 23.1 1.0 CB B:CYS328 4.9 25.1 1.0 CA B:ASN241 5.0 18.6 1.0 N B:ASN329 5.0 24.9 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