Chlorine in PDB 5nii: Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough

The structure of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough, PDB code: 5nii was solved by O.Valette, T.T.I.Tran, C.Cavazza, E.Caudeville, G.Brasseur, A.Dolla, E.Talla, L.Pieulle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.48 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.387, 148.161, 152.886, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.8

The structure of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough (pdb code 5nii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough, PDB code: 5nii:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:53.7 occ:1.00 N A:TYR47 3.0 30.5 1.0 C A:ASP45 3.1 33.7 1.0 O A:TYR47 3.1 27.0 1.0 O A:ILE44 3.3 32.0 1.0 N A:ASN46 3.3 27.4 1.0 CA A:ASP45 3.3 32.2 1.0 O A:ASP45 3.4 32.5 1.0 NE2 B:GLN66 3.4 30.4 1.0 O A:PHE50 3.5 34.9 1.0 CB A:PHE50 3.6 32.7 1.0 C A:ILE44 3.6 32.4 1.0 N A:ASP45 3.6 33.0 1.0 CA A:TYR47 3.7 29.7 1.0 CB A:TYR47 3.8 27.0 1.0 C A:TYR47 3.8 28.7 1.0 CG2 A:ILE44 3.9 28.1 1.0 C A:ASN46 4.0 29.0 1.0 CA A:ASN46 4.1 32.0 1.0 O A:HOH556 4.1 30.1 1.0 C A:PHE50 4.4 35.3 1.0 CA A:PHE50 4.4 30.4 1.0 CD B:GLN66 4.5 32.3 1.0 CG A:PHE50 4.5 33.9 1.0 CB A:ILE44 4.6 31.8 1.0 CA A:ILE44 4.7 28.5 1.0 N A:PHE50 4.8 33.6 1.0 CB A:ASP45 4.8 34.6 1.0 CG2 A:ILE54 4.8 29.5 1.0 CD1 A:PHE50 4.8 30.6 1.0 O A:GLU52 5.0 30.4 1.0 CG A:TYR47 5.0 28.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:0.4 occ:0.86 CA A:GLY88 4.8 61.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:84.8 occ:1.00 O A:ASP122 3.7 57.1 1.0 NZ A:LYS126 4.2 68.0 1.0 CZ A:TYR123 4.3 49.7 1.0 CE2 A:TYR123 4.3 44.1 1.0 CD A:LYS126 4.4 59.1 1.0 O A:THR204 4.4 72.4 1.0 OH A:TYR123 4.5 48.0 1.0 C A:ASP122 4.6 54.0 1.0 CB A:ASP122 4.6 50.1 1.0 CE1 A:TYR123 4.6 47.7 1.0 O A:GLY203 4.7 52.9 1.0 O A:PRO205 4.7 59.0 1.0 CD2 A:TYR123 4.8 50.6 1.0 CE A:LYS126 4.8 65.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Atypical Thioredoxin Reductase Tri From Desulfovibrio Vulgaris Hildenborough within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:55.4 occ:1.00 N B:TYR47 2.9 32.2 1.0 C B:ASP45 3.0 28.2 1.0 O B:ILE44 3.1 29.4 1.0 O B:TYR47 3.2 32.0 1.0 N B:ASN46 3.2 30.4 1.0 CA B:ASP45 3.3 31.3 1.0 O B:ASP45 3.5 31.8 1.0 C B:ILE44 3.5 30.4 1.0 O B:PHE50 3.5 33.4 1.0 NE2 A:GLN66 3.5 30.7 1.0 CB B:PHE50 3.5 32.2 1.0 N B:ASP45 3.6 30.9 1.0 CA B:TYR47 3.6 30.3 1.0 CB B:TYR47 3.7 32.5 1.0 C B:TYR47 3.8 30.5 1.0 CG2 B:ILE44 3.8 31.9 1.0 C B:ASN46 3.9 30.9 1.0 CA B:ASN46 4.0 30.6 1.0 O A:HOH526 4.3 34.0 1.0 C B:PHE50 4.4 33.1 1.0 CA B:PHE50 4.4 35.4 1.0 CB B:ILE44 4.5 30.2 1.0 CG B:PHE50 4.5 35.5 1.0 CD A:GLN66 4.6 35.1 1.0 CA B:ILE44 4.6 30.3 1.0 CG2 B:ILE54 4.7 30.0 1.0 CD1 B:PHE50 4.8 35.7 1.0 CB B:ASP45 4.8 35.7 1.0 N B:PHE50 4.8 28.9 1.0 O B:GLU52 4.9 36.0 1.0 CG B:TYR47 4.9 31.8 1.0

O.Valette, T.T.T.Tran, C.Cavazza, E.Caudeville, G.Brasseur, A.Dolla, E.Talla, L.Pieulle. Biochemical Function, Molecular Structure and Evolution of An Atypical Thioredoxin Reductase From Desulfovibrio Vulgaris. Front Microbiol V. 8 1855 2017.
ISSN: ESSN 1664-302X
PubMed: 29033913
DOI: 10.3389/FMICB.2017.01855