Iodine in PDB 4wq7: Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form

All present enzymatic activity of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form:
1.8.2.2;

The structure of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form, PDB code: 4wq7 was solved by J.A.Brito, K.Denkmann, I.A.C.Pereira, C.Dahl, M.Archer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.81 / 1.98
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.213, 69.883, 57.864, 90.00, 129.25, 90.00
R / Rfree (%)	13.8 / 19

The structure of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Iodine atom in the Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form (pdb code 4wq7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form, PDB code: 4wq7:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I1003 b:19.9 occ:0.94 O A:HOH1130 3.5 36.0 1.0 O A:HOH1239 3.6 29.2 1.0 C A:ARG234 3.8 11.0 1.0 N A:PRO186 3.8 16.8 1.0 CA A:ARG234 3.8 13.6 1.0 N A:PRO235 3.9 9.2 1.0 C A:GLY185 3.9 15.2 1.0 CA A:PRO186 4.0 25.3 1.0 CD A:PRO186 4.1 26.8 1.0 N A:ARG234 4.1 15.7 1.0 O A:ARG234 4.2 14.3 1.0 CD A:PRO235 4.2 14.9 1.0 CA A:GLY185 4.3 20.7 1.0 CB A:PRO186 4.3 29.3 1.0 C A:PRO233 4.4 11.4 1.0 O A:GLY185 4.4 15.1 1.0 CA A:PRO235 4.5 20.1 1.0 O A:PRO233 4.5 10.8 1.0 CB A:PRO233 4.6 30.8 1.0 CG A:PRO235 4.6 16.5 1.0 CG A:PRO186 4.7 24.9 1.0

Iodine binding site 2 out of 3 in the Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I1004 b:22.1 occ:0.56 NH2 A:ARG82 3.4 36.0 1.0 N A:GLY194 3.5 18.8 1.0 NH1 A:ARG82 3.5 36.8 1.0 O A:HOH1148 3.6 38.3 1.0 O A:HOH1169 3.8 14.6 1.0 NH2 A:ARG92 3.8 15.5 1.0 SG A:CYS96 3.8 13.6 1.0 OG A:SER100 3.8 16.1 1.0 CZ A:ARG82 3.9 39.4 1.0 NH1 A:ARG92 4.1 27.9 1.0 CD A:ARG99 4.2 12.6 1.0 CA A:ALA193 4.2 9.4 1.0 C A:ALA193 4.3 12.9 1.0 CB A:ARG99 4.3 16.5 1.0 CA A:GLY194 4.3 10.1 1.0 CZ A:ARG92 4.4 21.6 1.0 O A:GLY192 4.6 15.3 1.0 CA A:CYS96 4.7 16.8 1.0 O A:ASP95 4.7 11.8 1.0 C1D A:HEC1001 4.9 12.4 1.0 CG A:ARG99 4.9 12.8 1.0 CB A:ALA193 4.9 12.6 1.0 ND A:HEC1001 4.9 12.8 1.0 CB A:CYS96 5.0 12.2 1.0

Iodine binding site 3 out of 3 in the Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum - "As Isolated" Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I1005 b:89.8 occ:0.46 CD A:PRO40 3.5 25.9 1.0 OD2 A:ASP41 3.5 61.4 1.0 N A:ASP41 3.6 26.6 1.0 CG A:ASP41 3.6 74.2 1.0 N A:PRO40 3.7 23.5 1.0 CB A:ASP41 3.7 30.1 1.0 CG A:PRO40 3.7 35.2 1.0 CA A:LEU39 3.8 13.2 1.0 C A:LEU39 3.9 17.1 1.0 CE2 A:PHE42 4.1 28.6 1.0 CD2 A:PHE42 4.1 21.3 1.0 OD1 A:ASP41 4.1 48.7 1.0 CA A:ASP41 4.3 31.5 1.0 O A:GLN38 4.3 18.4 1.0 C A:PRO40 4.5 15.9 1.0 CA A:PRO40 4.5 27.4 1.0 O A:HOH1208 4.5 34.6 1.0 CD2 A:LEU39 4.5 15.0 1.0 O A:LEU39 4.6 17.1 1.0 CB A:LEU39 4.7 14.9 1.0 CB A:PRO40 4.7 25.6 1.0 N A:LEU39 4.8 13.7 1.0 C A:GLN38 5.0 16.6 1.0

J.A.Brito, K.Denkmann, I.A.C.Pereira, C.Dahl, M.Archer. Thiosulfate Dehydrogenase (Tsda) From Allochromatium Vinosum: Structural and Functional Insights Into Thiosulfate Oxidation J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.623397