Chlorine in PDB 3erp: Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium

The structure of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium, PDB code: 3erp was solved by A.U.Singer, G.Minasov, E.Evdokimova, J.S.Brunzelle, M.Kudritska, A.M.Edwards, W.F.Anderson, A.Savchenko, Center For Structural Genomicsof Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.96 / 1.55
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	127.096, 127.096, 120.492, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 17.8

The structure of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Arsenic	(As)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium (pdb code 3erp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium, PDB code: 3erp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl335 b:22.3 occ:1.00 O A:HOH572 3.1 34.4 1.0 N A:LEU224 3.2 16.7 1.0 O A:HOH347 3.2 22.4 1.0 O A:HOH760 3.4 52.2 1.0 CA A:SER222 3.4 16.6 0.7 N A:GLY226 3.5 24.9 1.0 CB A:LEU224 3.6 17.2 1.0 C A:SER222 3.6 15.7 0.7 CA A:LEU224 3.6 18.3 1.0 O A:HOH518 3.7 37.8 0.7 CA A:SER222 3.7 15.3 0.3 N A:PRO223 3.8 17.3 1.0 C A:LEU224 3.8 17.6 1.0 CD A:PRO223 3.8 16.2 1.0 CA A:GLY226 3.8 27.2 1.0 C A:SER222 3.8 15.3 0.3 N A:ALA225 3.9 18.8 1.0 OG A:SER222 4.0 12.2 0.3 O A:SER222 4.1 15.5 0.7 N A:GLY227 4.2 28.7 1.0 CG A:LEU224 4.3 16.9 1.0 C A:PRO223 4.4 17.7 1.0 CB A:SER222 4.4 18.1 0.7 N A:SER222 4.4 16.3 0.7 C A:GLY226 4.4 30.5 1.0 O A:LEU224 4.4 19.2 1.0 CG A:PRO223 4.5 18.7 1.0 CB A:SER222 4.5 14.9 0.3 C A:ALA225 4.5 23.8 1.0 O A:SER222 4.6 15.2 0.3 O A:HOH355 4.7 18.9 1.0 N A:SER222 4.7 15.1 0.3 CA A:PRO223 4.7 17.0 1.0 CA A:ALA225 4.7 21.1 1.0 OG A:SER222 4.8 19.6 0.7 CD1 A:LEU224 4.9 23.9 1.0 O A:HOH518 4.9 25.2 0.3

Chlorine binding site 2 out of 5 in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl336 b:38.6 occ:1.00 ND1 A:HIS155 3.1 18.6 1.0 O A:HOH370 3.3 17.0 0.5 NE2 A:HIS159 3.3 27.6 0.7 CD2 A:HIS159 3.6 25.8 0.7 O A:HOH370 3.7 18.5 0.5 CG A:HIS155 3.9 16.6 1.0 CA A:HIS155 4.0 14.9 1.0 CE1 A:HIS155 4.0 19.4 1.0 O A:HOH441 4.0 41.3 1.0 CB A:HIS155 4.0 15.8 1.0 CD A:ARG158 4.5 25.3 1.0 CB A:ARG158 4.6 20.3 1.0 CE1 A:HIS159 4.6 30.6 0.7 O A:HIS155 4.8 15.4 1.0 N A:HIS155 4.9 15.0 1.0 C A:HIS155 4.9 16.2 1.0 OD2 A:ASP154 5.0 27.7 1.0 CG A:HIS159 5.0 26.1 0.7

Chlorine binding site 3 out of 5 in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl335 b:22.3 occ:1.00 O B:HOH636 3.2 36.6 1.0 O B:HOH569 3.2 22.4 1.0 N B:LEU224 3.3 22.8 1.0 N B:GLY226 3.4 30.5 1.0 O B:HOH874 3.4 57.8 1.0 O B:HOH798 3.4 47.2 1.0 CA B:SER222 3.5 19.2 1.0 CB B:LEU224 3.6 21.4 1.0 C B:SER222 3.6 20.2 1.0 CA B:LEU224 3.7 24.1 1.0 CA B:GLY226 3.8 31.4 1.0 C B:LEU224 3.8 24.3 1.0 N B:PRO223 3.8 20.4 1.0 CD B:PRO223 3.8 19.7 1.0 N B:ALA225 3.9 26.7 1.0 N B:GLY227 4.0 32.8 1.0 O B:SER222 4.2 19.6 1.0 C B:GLY226 4.2 34.0 1.0 CB B:SER222 4.3 21.8 1.0 O B:LEU224 4.3 25.2 1.0 CG B:LEU224 4.4 23.6 1.0 C B:PRO223 4.4 23.8 1.0 C B:ALA225 4.4 30.2 1.0 CG B:PRO223 4.5 20.7 1.0 N B:SER222 4.6 17.5 1.0 OG B:SER222 4.6 25.9 1.0 CA B:ALA225 4.7 28.7 1.0 CA B:PRO223 4.7 21.5 1.0 O B:HOH563 4.8 20.8 1.0 CD1 B:LEU224 4.9 26.7 1.0

Chlorine binding site 4 out of 5 in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl336 b:30.8 occ:1.00 O B:HOH665 2.8 36.0 1.0 OG A:SER317 2.9 20.4 1.0 O A:HOH430 3.0 28.1 1.0 NZ B:LYS195 3.1 22.3 1.0 CE B:LYS195 3.4 25.8 1.0 CB A:SER317 3.6 19.3 1.0 O B:HOH585 4.1 23.2 0.2 CG A:GLU320 4.1 18.4 1.0 CH2 B:TRP33 4.2 28.4 1.0 CB A:ALA319 4.2 20.2 1.0 O B:HOH853 4.3 48.5 1.0 CD A:GLU320 4.4 18.2 1.0 CE1 B:PHE221 4.4 15.0 1.0 OE1 A:GLU320 4.5 19.4 1.0 O1 A:EDO338 4.7 23.2 1.0 N A:GLU320 4.8 18.9 1.0 C2 B:CAC338 4.8 29.8 0.7 OE2 A:GLU320 4.8 20.1 1.0 CZ2 B:TRP33 4.9 27.6 1.0 CD B:LYS195 4.9 26.2 1.0 O A:HOH508 4.9 32.6 1.0 OG B:SER222 4.9 25.9 1.0 O A:HOH643 5.0 28.6 1.0

Chlorine binding site 5 out of 5 in the Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of IDP01002, A Putative Oxidoreductase From and Essential Gene of Salmonella Typhimurium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl337 b:35.0 occ:1.00 ND1 B:HIS155 3.1 19.7 1.0 O B:HOH562 3.2 23.8 0.8 NE2 B:HIS159 3.4 28.7 0.7 O B:HOH562 3.7 7.1 0.2 CD2 B:HIS159 3.7 26.5 0.7 CA B:HIS155 4.0 14.0 1.0 CG B:HIS155 4.0 18.0 1.0 CE1 B:HIS155 4.0 20.2 1.0 CB B:HIS155 4.1 14.3 1.0 CD B:ARG158 4.4 21.9 1.0 CB B:ARG158 4.6 15.4 1.0 CE1 B:HIS159 4.6 30.4 0.7 O B:HIS155 4.8 13.3 1.0 O B:HOH863 4.8 51.5 1.0 N B:HIS155 4.9 13.2 1.0 C B:HIS155 4.9 14.5 1.0

T.Kim, R.Flick, J.Brunzelle, A.Singer, E.Evdokimova, G.Brown, J.C.Joo, G.A.Minasov, W.F.Anderson, R.Mahadevan, A.Savchenko, A.F.Yakunin. Structural and Biochemical Studies of Novel Aldo-Keto Reductases For the Biocatalytic Conversion of 3-Hydroxybutanal to 1,3-Butanediol. Appl.Environ.Microbiol. 2017.
ISSN: ESSN 1098-5336
PubMed: 28130301
DOI: 10.1128/AEM.03172-16