Chlorine in PDB 7aq7: Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y

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

The structure of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y, PDB code: 7aq7 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)	68.61 / 1.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	68.734, 76.071, 108.467, 90, 93.49, 90
R / Rfree (%)	15.2 / 20.4

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

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

The binding sites of Chlorine atom in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y (pdb code 7aq7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y, PDB code: 7aq7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl710 b:21.0 occ:0.66 NH1 A:ARG181 3.0 33.4 1.0 O A:HOH1146 3.1 40.5 1.0 ND1 A:HIS382 3.1 39.3 1.0 CE1 A:HIS382 3.2 45.6 1.0 ND2 A:ASN329 3.3 25.1 1.0 N A:CYS328 3.3 21.1 1.0 NH2 A:ARG181 3.5 28.4 1.0 CB A:ASN241 3.6 16.7 1.0 O A:HOH847 3.6 39.0 1.0 CG A:ASN241 3.6 30.2 1.0 CA A:GLY327 3.7 17.9 1.0 O A:CYS328 3.7 24.4 1.0 CZ A:ARG181 3.7 32.4 1.0 OD1 A:ASN241 4.0 33.8 1.0 CG A:ASN329 4.0 28.0 1.0 C A:GLY327 4.0 16.3 1.0 OD1 A:ASN329 4.1 24.9 1.0 CE1 A:HIS433 4.1 30.9 1.0 ND2 A:ASN241 4.1 34.1 1.0 C A:CYS328 4.1 21.1 1.0 O A:HOH1174 4.3 22.6 1.0 CA A:CYS328 4.3 22.4 1.0 CG A:HIS382 4.4 40.0 1.0 NE2 A:HIS382 4.5 43.3 1.0 ND1 A:HIS433 4.7 32.7 1.0 NE2 A:HIS433 4.9 37.2 1.0 N A:GLY327 4.9 20.4 1.0 CB A:CYS328 4.9 25.2 1.0 N A:ASN329 4.9 21.2 1.0 CA A:ASN241 5.0 17.5 1.0

Chlorine binding site 2 out of 3 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl711 b:39.0 occ:0.84 O A:HOH814 3.0 44.4 1.0 NH2 A:ARG388 3.2 33.2 1.0 NE A:ARG388 3.3 26.4 1.0 NZ A:LYS403 3.4 36.4 1.0 ND2 A:ASN390 3.4 30.4 1.0 CZ A:ARG388 3.7 35.4 1.0 CE A:LYS403 3.9 30.8 1.0 OD1 A:ASP479 4.0 54.4 1.0 O A:HOH1177 4.1 34.2 1.0 O A:GLY478 4.2 28.9 1.0 CA A:ASP479 4.3 34.8 1.0 CD A:ARG388 4.4 31.2 1.0 OD2 A:ASP386 4.5 25.2 1.0 CG A:ASN390 4.6 35.2 1.0 O A:HOH877 4.7 31.3 1.0 C A:GLY478 4.8 35.6 1.0 O A:ASP479 4.8 40.0 1.0 N A:ASP479 4.9 32.9 1.0 O A:HOH933 4.9 47.3 1.0 CG A:ASP479 5.0 45.4 1.0 CB A:ARG388 5.0 25.7 1.0

Chlorine binding site 3 out of 3 in the Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Stutzeri Nitrous Oxide Reductase Mutant, H583Y within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl707 b:25.8 occ:0.71 O B:HOH1076 2.9 49.4 1.0 NH1 B:ARG181 3.1 36.4 1.0 ND1 B:HIS382 3.2 42.8 1.0 CE1 B:HIS382 3.3 47.0 1.0 N B:CYS328 3.4 25.2 1.0 ND2 B:ASN329 3.4 32.0 1.0 NH2 B:ARG181 3.4 35.1 1.0 CB B:ASN241 3.6 24.5 1.0 CA B:GLY327 3.7 22.9 1.0 O B:HOH1007 3.7 50.0 1.0 CZ B:ARG181 3.7 40.6 1.0 O B:CYS328 3.8 30.7 1.0 CG B:ASN241 3.8 26.4 1.0 OD1 B:ASN329 3.9 27.2 1.0 CG B:ASN329 4.0 28.1 1.0 C B:GLY327 4.1 27.0 1.0 ND2 B:ASN241 4.2 27.1 1.0 CE1 B:HIS433 4.2 42.2 1.0 C B:CYS328 4.2 31.3 1.0 OD1 B:ASN241 4.3 35.3 1.0 O B:HOH1079 4.4 26.4 1.0 CA B:CYS328 4.4 28.9 1.0 O B:HOH1061 4.5 51.7 1.0 CG B:HIS382 4.6 42.3 1.0 NE2 B:HIS382 4.6 38.5 1.0 ND1 B:HIS433 4.7 37.3 1.0 N B:GLY327 4.9 25.8 1.0 CB B:CYS328 5.0 28.4 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