Chlorine in PDB 7aq6: Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F

All present enzymatic activity of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F:
1.7.2.4;

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F, PDB code: 7aq6 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)	108.44 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.054, 76.59, 108.629, 90, 93.34, 90
R / Rfree (%)	15.6 / 20

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F (pdb code 7aq6). 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, H583F, PDB code: 7aq6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F


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, H583F within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:19.4 occ:0.66 NH1 A:ARG181 3.1 23.9 1.0 ND1 A:HIS382 3.1 43.8 1.0 CE1 A:HIS382 3.2 49.4 1.0 O A:HOH1116 3.2 38.4 1.0 N A:CYS328 3.2 17.4 1.0 ND2 A:ASN329 3.3 23.8 1.0 NH2 A:ARG181 3.6 32.5 1.0 CB A:ASN241 3.6 16.6 1.0 O A:HOH897 3.6 35.0 1.0 CA A:GLY327 3.7 21.9 1.0 CG A:ASN241 3.8 23.2 1.0 O A:CYS328 3.8 21.8 1.0 CZ A:ARG181 3.8 32.7 1.0 OD1 A:ASN329 3.9 22.9 1.0 CG A:ASN329 3.9 22.0 1.0 C A:GLY327 4.0 18.6 1.0 CE1 A:HIS433 4.1 35.5 1.0 C A:CYS328 4.1 22.9 1.0 OD1 A:ASN241 4.1 32.8 1.0 ND2 A:ASN241 4.2 33.0 1.0 CA A:CYS328 4.3 20.5 1.0 O A:HOH1176 4.4 19.7 1.0 CG A:HIS382 4.5 43.2 1.0 NE2 A:HIS382 4.5 45.3 1.0 ND1 A:HIS433 4.8 33.8 1.0 CB A:CYS328 4.9 20.8 1.0 N A:GLY327 4.9 22.0 1.0 NE2 A:HIS433 4.9 38.1 1.0 N A:ASN329 5.0 21.7 1.0 CA A:ASN241 5.0 17.1 1.0

Chlorine binding site 2 out of 2 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583F


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, H583F within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2208 b:27.1 occ:0.83 O B:HOH2642 3.0 43.7 1.0 NH1 B:ARG181 3.2 30.0 1.0 ND1 B:HIS382 3.3 44.4 1.0 N B:CYS328 3.3 23.9 1.0 CE1 B:HIS382 3.4 47.7 1.0 ND2 B:ASN329 3.4 28.1 1.0 NH2 B:ARG181 3.5 35.1 1.0 CB B:ASN241 3.6 21.1 1.0 CA B:GLY327 3.6 21.2 1.0 O B:HOH2558 3.7 43.8 1.0 CG B:ASN241 3.7 29.9 1.0 O B:CYS328 3.7 29.9 1.0 CZ B:ARG181 3.8 38.4 1.0 ND2 B:ASN241 4.0 37.2 1.0 OD1 B:ASN329 4.0 28.1 1.0 C B:GLY327 4.0 26.9 1.0 CG B:ASN329 4.0 25.4 1.0 C B:CYS328 4.2 27.6 1.0 CE1 B:HIS433 4.2 38.5 1.0 OD1 B:ASN241 4.3 32.3 1.0 O B:HOH2606 4.3 23.2 1.0 CA B:CYS328 4.3 24.8 1.0 CG B:HIS382 4.6 38.8 1.0 NE2 B:HIS382 4.7 39.6 1.0 N B:GLY327 4.8 24.8 1.0 ND1 B:HIS433 4.9 35.9 1.0 CB B:CYS328 4.9 24.4 1.0 CA B:ASN241 4.9 21.4 1.0 N B:ASN329 5.0 27.1 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