Chlorine in PDB 3kd0: Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site

The structure of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site, PDB code: 3kd0 was solved by G.Hall, J.Emsley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.22 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	53.635, 53.635, 154.148, 90.00, 90.00, 120.00
R / Rfree (%)	23.2 / 27.9

The structure of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site also contains other interesting chemical elements:

Cadmium

(Cd)

1 atom

The binding sites of Chlorine atom in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site (pdb code 3kd0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site, PDB code: 3kd0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl106 b:14.8 occ:1.00 CD A:CD108 2.5 13.9 1.0 O A:HOH129 3.3 19.0 1.0 O A:HOH112 3.4 15.3 1.0 O A:MET74 3.4 10.5 1.0 CL A:CL109 3.8 18.3 1.0 CG A:PRO34 3.8 16.3 1.0 CL A:CL107 4.0 16.2 1.0 SG A:CYS32 4.2 11.9 1.0 CD A:PRO34 4.3 13.8 1.0 CB A:PRO34 4.6 16.2 1.0 C A:MET74 4.6 12.0 1.0 O A:HOH124 4.8 24.8 1.0

Chlorine binding site 2 out of 4 in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl107 b:16.2 occ:1.00 CD A:CD108 2.4 13.9 1.0 N A:MET74 3.2 12.3 1.0 O A:HOH129 3.3 19.0 1.0 O A:MET74 3.6 10.5 1.0 CL A:CL109 3.7 18.3 1.0 CE A:MET74 3.8 17.1 1.0 CB A:MET74 3.8 7.9 1.0 CH2 A:TRP31 3.9 15.8 1.0 CA A:MET74 3.9 10.5 1.0 CL A:CL106 4.0 14.8 1.0 CZ3 A:TRP31 4.0 12.2 1.0 SG A:CYS32 4.1 11.9 1.0 C A:SER73 4.1 11.8 1.0 CA A:SER73 4.2 11.8 1.0 C A:MET74 4.2 12.0 1.0 O A:HOH151 4.2 19.5 1.0 CB A:CYS32 4.7 13.6 1.0 SD A:MET74 4.7 14.4 1.0 O A:LYS72 4.8 14.7 1.0 CG A:MET74 4.8 11.9 1.0 CB A:SER73 4.9 15.3 1.0

Chlorine binding site 3 out of 4 in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl109 b:18.3 occ:1.00 CD A:CD108 2.6 13.9 1.0 O A:HOH152 2.8 23.1 1.0 CL A:CL107 3.7 16.2 1.0 CZ3 A:TRP31 3.7 12.2 1.0 CL A:CL106 3.8 14.8 1.0 SG A:CYS32 3.9 11.9 1.0 CA A:CYS32 3.9 14.0 1.0 CB A:CYS32 4.0 13.6 1.0 CE3 A:TRP31 4.1 15.3 1.0 N A:GLY33 4.4 12.1 1.0 CD A:PRO34 4.6 13.8 1.0 O A:TRP31 4.7 15.1 1.0 C A:CYS32 4.7 13.6 1.0 CH2 A:TRP31 4.8 15.8 1.0 N A:CYS32 4.9 12.9 1.0

Chlorine binding site 4 out of 4 in the Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Thioredoxin C35S,C62S,C69S,C73S Mutant Showing Cadmium Chloride Bound to the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl110 b:15.5 occ:0.50 OE2 A:GLU95 2.5 20.9 0.5 OE1 A:GLU95 2.9 21.4 0.5 CD A:GLU95 3.1 17.7 0.5 O A:HOH161 3.8 31.3 1.0 CG A:GLU95 4.6 11.6 0.5

G.Hall, J.Emsley. The 1.7 A Resolution Crystal Structure of A Cadmium Chloride Complex with the Active Site of A Mutant Human Thioredoxin To Be Published.