Chlorine in PDB 2rab: Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad

The structure of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad, PDB code: 2rab was solved by F.Van Petegem, D.De Vos, S.Savvides, B.Vergauwen, J.Van Beeumen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	71.989, 71.989, 224.603, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.3

The structure of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad also contains other interesting chemical elements:

Nickel

(Ni)

4 atoms

The binding sites of Chlorine atom in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad (pdb code 2rab). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad, PDB code: 2rab:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl464 b:50.5 occ:1.00 O A:HOH819 2.4 57.3 1.0 NH2 A:ARG104 3.3 35.9 1.0 NE A:ARG104 3.7 36.1 1.0 CZ A:ARG104 3.9 36.2 1.0 CD A:ARG104 4.9 35.2 1.0 CG A:ARG104 5.0 35.7 1.0

Chlorine binding site 2 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl465 b:49.2 occ:1.00 NH2 A:ARG115 3.6 35.0 1.0 NH1 A:ARG115 3.8 35.2 1.0 CZ A:ARG115 4.2 35.4 1.0 CB A:HIS113 4.5 36.0 1.0

Chlorine binding site 3 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl467 b:64.1 occ:1.00 O A:HOH860 2.4 48.9 1.0 O A:HOH795 3.2 37.2 1.0 NE2 A:HIS113 3.8 38.0 1.0 NH2 A:ARG267 3.9 48.3 1.0 CB A:ASN265 4.1 35.6 1.0 CA A:ASN265 4.2 35.7 1.0 C A:ASN265 4.2 36.0 1.0 N A:ASP268 4.3 38.2 1.0 O A:ASN265 4.4 36.2 1.0 NE A:ARG267 4.5 47.9 1.0 N A:ARG267 4.5 38.0 1.0 N A:THR266 4.6 36.2 1.0 OD1 A:ASN265 4.6 35.8 1.0 CD2 A:HIS113 4.6 37.6 1.0 CB A:ASP268 4.7 37.6 1.0 CG A:ASN265 4.7 35.6 1.0 CZ A:ARG267 4.7 48.6 1.0 CE1 A:HIS113 4.7 37.4 1.0 CA A:ASP268 5.0 37.6 1.0

Chlorine binding site 4 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl469 b:66.6 occ:1.00 CB A:HIS345 3.5 33.1 1.0 CA A:HIS345 3.6 32.8 1.0 CA A:PRO346 4.1 32.5 1.0 ND1 A:HIS58 4.2 36.6 1.0 CA A:HIS58 4.2 34.3 1.0 CZ2 A:TRP54 4.3 33.7 1.0 C A:HIS345 4.3 32.7 1.0 N A:PRO346 4.5 32.6 1.0 CB A:HIS58 4.5 34.6 1.0 CE2 A:TRP54 4.6 33.9 1.0 O A:ALA344 4.6 32.3 1.0 NE1 A:TRP54 4.7 33.4 1.0 N A:HIS58 4.8 34.4 1.0 CG A:HIS58 4.8 36.1 1.0 CB A:PRO346 4.8 32.3 1.0 N A:HIS345 4.9 32.6 1.0 O A:HOH851 4.9 41.0 1.0 OG A:SER57 4.9 35.6 1.0

Chlorine binding site 5 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl464 b:47.3 occ:1.00 NH2 B:ARG104 3.2 35.3 1.0 NE B:ARG104 3.6 35.9 1.0 CZ B:ARG104 3.9 35.5 1.0 O B:HOH771 3.9 63.2 1.0 CD B:ARG104 4.9 35.6 1.0 CG B:ARG104 5.0 36.9 1.0

Chlorine binding site 6 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl465 b:48.8 occ:1.00 O B:HOH652 3.3 41.7 1.0 NH2 B:ARG115 3.6 39.2 1.0 NH1 B:ARG115 3.8 38.5 1.0 CZ B:ARG115 4.2 38.7 1.0 CB B:HIS113 4.5 35.5 1.0

Chlorine binding site 7 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl467 b:59.4 occ:1.00 C B:ASN265 3.7 35.8 1.0 N B:ARG267 3.7 38.8 1.0 CA B:ASN265 3.7 35.6 1.0 O B:HOH686 3.7 38.8 1.0 CB B:ASN265 3.9 35.6 1.0 N B:THR266 3.9 36.3 1.0 CB B:ARG267 4.1 40.8 1.0 O B:ASN265 4.1 35.8 1.0 NH2 B:ARG267 4.1 52.6 1.0 N B:ASP268 4.2 39.8 1.0 CA B:ARG267 4.3 40.1 1.0 OD2 B:ASP268 4.5 43.5 1.0 NE2 B:HIS113 4.5 36.8 1.0 OD1 B:ASN265 4.5 36.2 1.0 C B:THR266 4.6 37.6 1.0 CG B:ASN265 4.6 36.0 1.0 NH1 B:ARG141 4.7 32.5 1.0 CA B:THR266 4.7 36.7 1.0 C B:ARG267 4.8 40.1 1.0

Chlorine binding site 8 out of 8 in the Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Glutathione Amide Reductase From Chromatium Gracile in Complex with Nad within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl469 b:65.9 occ:1.00 CB B:HIS345 3.4 33.6 1.0 ND1 B:HIS58 3.8 36.7 1.0 CA B:HIS345 3.8 33.2 1.0 CA B:HIS58 3.8 35.3 1.0 CB B:HIS58 4.1 35.6 1.0 CZ2 B:TRP54 4.3 32.9 1.0 CG B:HIS58 4.4 36.5 1.0 N B:HIS58 4.4 35.8 1.0 CA B:PRO346 4.5 33.0 1.0 C B:HIS345 4.5 33.1 1.0 CE2 B:TRP54 4.6 33.5 1.0 NE1 B:TRP54 4.7 33.5 1.0 N B:PRO346 4.7 33.1 1.0 O B:ALA344 4.8 32.3 1.0 O B:SER57 4.8 36.2 1.0 C B:SER57 4.9 36.0 1.0 CB B:GLU61 4.9 33.2 1.0 CE1 B:HIS58 4.9 37.5 1.0 CH2 B:TRP54 4.9 33.3 1.0 C B:HIS58 5.0 35.1 1.0

F.Van Petegem, D.De Vos, S.Savvides, B.Vergauwen, J.Van Beeumen. Understanding Nicotinamide Dinucleotide Cofactor and Substrate Specificity in Class I Flavoprotein Disulfide Oxidoreductases: Crystallographic Analysis of A Glutathione Amide Reductase. J.Mol.Biol. V. 374 883 2007.
ISSN: ISSN 0022-2836
PubMed: 17977556
DOI: 10.1016/J.JMB.2007.09.072