Chlorine in PDB 8s5s: Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus

The structure of Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus, PDB code: 8s5s was solved by A.Djeghader, T.Soulimane, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.56 / 1.85
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.02, 130.02, 114.79, 90, 90, 120
R / Rfree (%)	16.5 / 19.2

The structure of Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus also contains other interesting chemical elements:

Molybdenum

(Mo)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus (pdb code 8s5s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus, PDB code: 8s5s:

Chlorine binding site 1 out of 1 in the Crystal Structure of A Sulfite Dehydrogenase From Thermus Thermophilus


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 A Sulfite Dehydrogenase From Thermus Thermophilus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:50.3 occ:1.00 O A:HOH717 2.6 38.6 1.0 ND2 A:ASN117 2.9 39.3 1.0 NE1 A:TRP119 3.1 27.5 1.0 NH1 A:ARG107 3.1 27.1 1.0 O A:HOH713 3.1 36.8 1.0 O A:HOH714 3.3 43.0 1.0 NE A:ARG50 3.5 48.6 1.0 NH2 A:ARG50 3.5 51.5 1.0 CZ A:ARG50 3.7 51.2 1.0 CG A:ARG50 3.8 41.8 1.0 CG A:ASN117 3.9 38.0 1.0 CB A:ASN117 3.9 31.8 1.0 SG A:CYS102 3.9 35.0 1.0 CE2 A:TRP119 4.0 27.5 1.0 CZ A:ARG107 4.0 28.8 1.0 CD1 A:TRP119 4.0 28.3 1.0 NH2 A:ARG107 4.1 27.2 1.0 CZ2 A:TRP119 4.3 29.4 1.0 CD A:ARG50 4.3 49.2 1.0 N A:ASN117 4.4 33.1 1.0 NH1 A:ARG50 4.6 39.2 1.0 CA A:ASN117 4.7 31.9 1.0 O A:ASN117 4.8 30.6 1.0 CA A:GLY104 4.8 24.6 1.0 MOM1 A:MSS401 5.0 30.8 0.7

A.Djeghader, J.Rendon, F.Biaso, G.Gerbaud, W.Nitschke, B.Schoepp-Cothenet, T.Soulimane, S.Grimaldi. Structural and Spectroscopic Investigations of pH-Dependent Mo(V) Species in A Bacterial Sulfite-Oxidizing Enzyme. Inorg.Chem. 2024.
ISSN: ISSN 0020-1669
PubMed: 39561325
DOI: 10.1021/ACS.INORGCHEM.4C02584