Chlorine in PDB 4xrd: Salmonella Typhimurium Ahpc W169F Mutant

All present enzymatic activity of Salmonella Typhimurium Ahpc W169F Mutant:
1.11.1.15;

The structure of Salmonella Typhimurium Ahpc W169F Mutant, PDB code: 4xrd was solved by A.Perkins, K.Nelson, D.Parsonage, L.Poole, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.71 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	125.870, 171.200, 135.630, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23.9

The structure of Salmonella Typhimurium Ahpc W169F Mutant also contains other interesting chemical elements:

Potassium

(K)

3 atoms

The binding sites of Chlorine atom in the Salmonella Typhimurium Ahpc W169F Mutant (pdb code 4xrd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Salmonella Typhimurium Ahpc W169F Mutant, PDB code: 4xrd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Salmonella Typhimurium Ahpc W169F Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Salmonella Typhimurium Ahpc W169F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:54.5 occ:1.00 O A:HOH383 2.8 34.8 1.0 N A:LEU2 3.1 33.4 1.0 O A:HOH385 3.1 42.8 1.0 O A:HOH341 3.2 44.6 1.0 CD1 A:ILE133 3.6 27.7 1.0 CA A:SER1 3.6 33.0 1.0 CB A:SER1 3.7 36.5 1.0 CB A:LEU2 3.8 31.4 1.0 C A:SER1 3.8 34.4 1.0 CG A:LEU2 3.9 34.3 1.0 CA A:LEU2 4.0 31.6 1.0 CD1 A:LEU2 4.1 32.0 1.0 CE2 A:PHE122 4.2 32.6 1.0 CG2 A:ILE133 4.3 26.8 1.0 CB B:SER1 4.4 40.7 1.0 OG A:SER1 4.5 36.7 1.0 O B:HOH332 4.7 52.9 1.0 CZ A:PHE122 4.7 31.0 1.0 CA B:SER1 4.7 38.3 1.0 CL B:CL201 4.8 50.6 1.0 CG1 A:ILE133 4.8 28.9 1.0 N A:SER1 4.9 36.1 1.0 O A:PHE107 5.0 34.1 1.0 N B:SER1 5.0 39.2 1.0 C A:LEU2 5.0 33.1 1.0

Chlorine binding site 2 out of 5 in the Salmonella Typhimurium Ahpc W169F Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Salmonella Typhimurium Ahpc W169F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:50.6 occ:1.00 O A:HOH383 3.0 34.8 1.0 O B:HOH332 3.0 52.9 1.0 N B:LEU2 3.0 35.2 1.0 O A:HOH333 3.1 39.0 1.0 CA B:SER1 3.7 38.3 1.0 CB B:SER1 3.7 40.7 1.0 CB B:LEU2 3.8 34.4 1.0 CD1 B:ILE133 3.8 30.7 1.0 C B:SER1 3.8 38.0 1.0 CG B:LEU2 3.8 35.9 1.0 CA B:LEU2 4.0 37.7 1.0 CE1 B:PHE122 4.0 33.9 1.0 CD1 B:LEU2 4.1 37.7 1.0 CG2 B:ILE133 4.4 22.6 1.0 CB A:SER1 4.4 36.5 1.0 CZ B:PHE122 4.4 34.2 1.0 OG B:SER1 4.5 41.7 1.0 CA A:SER1 4.6 33.0 1.0 O A:HOH341 4.6 44.6 1.0 N A:SER1 4.7 36.1 1.0 CL A:CL201 4.8 54.5 1.0 O B:PHE107 4.9 36.9 1.0 CG1 B:ILE133 4.9 31.6 1.0 O B:HOH355 5.0 70.4 1.0

Chlorine binding site 3 out of 5 in the Salmonella Typhimurium Ahpc W169F Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Salmonella Typhimurium Ahpc W169F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:67.0 occ:1.00 O D:HOH377 2.8 55.0 1.0 O C:HOH360 2.9 50.4 1.0 O C:HOH361 3.0 51.0 1.0 N C:LEU2 3.2 50.1 1.0 CA C:SER1 3.6 53.1 1.0 CB C:SER1 3.7 51.0 1.0 CG C:LEU2 3.8 45.1 1.0 C C:SER1 3.9 57.2 1.0 CD1 C:ILE133 3.9 44.6 1.0 CB C:LEU2 4.0 41.0 1.0 CD1 C:LEU2 4.0 36.0 1.0 CE2 C:PHE122 4.2 35.5 1.0 CA C:LEU2 4.2 47.8 1.0 CA D:SER1 4.3 42.3 1.0 N D:SER1 4.3 41.0 1.0 CB D:SER1 4.4 41.7 1.0 CG2 C:ILE133 4.5 38.7 1.0 CL D:CL201 4.6 69.0 1.0 CZ C:PHE122 4.6 34.6 1.0 O D:HOH368 4.7 39.4 1.0 OG C:SER1 4.8 51.7 1.0 O C:PHE107 4.8 38.4 1.0 N C:SER1 5.0 54.3 1.0

Chlorine binding site 4 out of 5 in the Salmonella Typhimurium Ahpc W169F Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Salmonella Typhimurium Ahpc W169F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:69.0 occ:1.00 O D:HOH377 2.9 55.0 1.0 N D:LEU2 3.0 54.6 1.0 O D:HOH332 3.0 49.1 1.0 O D:HOH368 3.1 39.4 1.0 CA D:SER1 3.5 42.3 1.0 CB D:SER1 3.6 41.7 1.0 C D:SER1 3.7 48.9 1.0 CB D:LEU2 3.7 42.8 1.0 CG D:LEU2 3.8 44.2 1.0 CD1 D:ILE133 3.9 36.4 1.0 CA D:LEU2 4.0 44.2 1.0 CE1 D:PHE122 4.2 45.4 1.0 CD1 D:LEU2 4.3 37.4 1.0 CB C:SER1 4.5 51.0 1.0 CG2 D:ILE133 4.5 36.9 1.0 OG D:SER1 4.6 43.9 1.0 CL C:CL201 4.6 67.0 1.0 CA C:SER1 4.6 53.1 1.0 CZ D:PHE122 4.6 46.7 1.0 O C:HOH361 4.7 51.0 1.0 N D:SER1 4.8 41.0 1.0 CG1 D:ILE133 4.8 46.6 1.0 O D:PHE107 4.8 43.8 1.0 N C:SER1 4.9 54.3 1.0 O D:SER1 4.9 49.4 1.0 C D:LEU2 5.0 44.5 1.0

Chlorine binding site 5 out of 5 in the Salmonella Typhimurium Ahpc W169F Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Salmonella Typhimurium Ahpc W169F Mutant within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:79.1 occ:1.00 N E:LEU2 3.1 53.0 1.0 O E:HOH303 3.4 45.7 0.5 CB E:SER1 3.5 55.7 1.0 CD1 E:ILE133 3.5 54.8 1.0 CA E:SER1 3.6 54.6 1.0 CB E:LEU2 3.8 49.6 1.0 C E:SER1 3.8 55.0 1.0 CG E:LEU2 3.9 46.3 1.0 CA E:LEU2 4.0 53.0 1.0 CD1 E:LEU2 4.0 47.7 1.0 CE2 E:PHE122 4.1 61.2 1.0 OG E:SER1 4.4 56.7 1.0 CZ E:PHE122 4.5 58.2 1.0 CG2 E:ILE133 4.5 55.0 1.0 CG1 E:ILE133 4.8 54.8 1.0 C E:LEU2 4.9 55.1 1.0 N E:ILE3 4.9 51.5 1.0 N E:SER1 5.0 51.6 1.0

K.J.Nelson, A.Perkins, A.E.D.Van Swearingen, S.Hartman, A.E.Brereton, D.Parsonage, F.R.Salsbury Jr., P.A.Karplus, L.B.Poole. Experimentally Dissecting the Origins of Peroxiredoxin Catalysis. Antioxid.Redox Signal. V. 28 521 2018.
ISSN: ESSN 1557-7716
PubMed: 28375740
DOI: 10.1089/ARS.2016.6922