Chlorine in PDB 6pr2: R261A/S128A S. Typhimurium Siroheme Synthase

All present enzymatic activity of R261A/S128A S. Typhimurium Siroheme Synthase:
1.3.1.76; 2.1.1.107; 4.99.1.4;

The structure of R261A/S128A S. Typhimurium Siroheme Synthase, PDB code: 6pr2 was solved by J.M.Pennington, M.E.Stroupe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.24 / 2.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.438, 99.758, 146.587, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 21.6

The binding sites of Chlorine atom in the R261A/S128A S. Typhimurium Siroheme Synthase (pdb code 6pr2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the R261A/S128A S. Typhimurium Siroheme Synthase, PDB code: 6pr2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the R261A/S128A S. Typhimurium Siroheme Synthase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of R261A/S128A S. Typhimurium Siroheme Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:69.0 occ:1.00 N A:GLN48 3.1 44.4 1.0 CB A:GLN48 3.5 48.7 1.0 N A:PRO47 3.8 45.5 1.0 CD A:PRO47 3.9 45.3 1.0 CA A:GLN48 3.9 48.5 1.0 CD1 A:ILE46 3.9 54.3 1.0 CB A:PRO47 4.1 46.6 1.0 C A:PRO47 4.1 46.9 1.0 CB A:ILE46 4.1 44.5 1.0 CA A:PRO47 4.2 43.7 1.0 CG1 A:ILE46 4.3 48.8 1.0 C A:ILE46 4.4 44.1 1.0 CG A:PRO47 4.4 50.5 1.0 CG A:GLN48 4.9 49.3 1.0 CA A:ILE46 4.9 37.4 1.0 O A:ILE46 4.9 37.2 1.0

Chlorine binding site 2 out of 3 in the R261A/S128A S. Typhimurium Siroheme Synthase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of R261A/S128A S. Typhimurium Siroheme Synthase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:49.0 occ:1.00 N B:GLY130 3.0 53.7 1.0 N B:SER132 3.2 45.5 1.0 CA B:GLY130 3.3 44.6 1.0 C B:SER132 3.3 45.6 1.0 N B:ALA128 3.3 46.0 1.0 N B:PRO133 3.4 39.2 1.0 O B:SER132 3.6 42.4 1.0 C B:GLY130 3.6 52.8 1.0 C B:ALA128 3.6 48.1 1.0 CB B:ALA128 3.7 43.4 1.0 N B:THR131 3.7 46.0 1.0 CA B:ALA128 3.7 47.5 1.0 CD B:PRO133 3.8 42.2 1.0 CA B:SER132 3.8 43.6 1.0 N B:GLY129 3.8 39.8 1.0 CA B:PRO133 3.9 47.6 1.0 O B:HOH804 3.9 72.0 1.0 O B:ALA128 4.0 44.5 1.0 C B:GLY129 4.1 52.3 1.0 C B:THR131 4.3 52.3 1.0 OG B:SER132 4.3 68.8 1.0 O B:GLY130 4.4 50.1 1.0 OG B:SER127 4.4 46.5 1.0 C B:SER127 4.5 41.2 1.0 CA B:GLY129 4.5 50.4 1.0 CA B:THR131 4.6 49.7 1.0 CB B:PRO133 4.6 44.3 1.0 CB B:SER132 4.7 56.0 1.0 CG B:PRO133 4.8 44.3 1.0 CB B:ALA136 4.8 30.0 1.0 CA B:SER127 4.8 39.3 1.0 OG1 B:THR131 4.9 50.9 1.0

Chlorine binding site 3 out of 3 in the R261A/S128A S. Typhimurium Siroheme Synthase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of R261A/S128A S. Typhimurium Siroheme Synthase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:78.9 occ:1.00 N B:LYS107 3.3 57.4 1.0 C B:ALA105 3.3 45.3 1.0 N B:PRO106 3.4 51.5 1.0 CA B:ALA105 3.4 46.8 1.0 CD B:PRO106 3.5 55.6 1.0 CB B:ALA105 3.8 40.6 1.0 O B:ALA105 3.8 43.4 1.0 CB B:LYS107 3.8 77.1 1.0 CA B:LYS107 3.9 60.0 1.0 CG B:PRO106 4.0 68.0 1.0 N B:ALA108 4.2 63.0 1.0 C B:PRO106 4.2 58.8 1.0 C B:LYS107 4.3 65.8 1.0 CA B:PRO106 4.3 57.6 1.0 CG B:LYS107 4.7 96.1 1.0 N B:ALA105 4.8 47.9 1.0 CB B:PRO106 4.8 63.3 1.0 O B:ASP104 5.0 59.6 1.0

J.M.Pennington, M.Kemp, L.Mcgarry, Y.Chen, M.E.Stroupe. Siroheme Synthase Orients Substrates For Dehydrogenase and Chelatase Activities in A Common Active Site. Nat Commun V. 11 864 2020.
ISSN: ESSN 2041-1723
PubMed: 32054833
DOI: 10.1038/S41467-020-14722-1