Arsenic in PDB 1j9b: Arsenate Reductase+0.4M Arsenite From E. Coli

The structure of Arsenate Reductase+0.4M Arsenite From E. Coli, PDB code: 1j9b was solved by P.Martin, B.F.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.26
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.613, 86.613, 116.672, 90.00, 90.00, 120.00
R / Rfree (%)	14.7 / 18.8

The structure of Arsenate Reductase+0.4M Arsenite From E. Coli also contains other interesting chemical elements:

Caesium

(Cs)

3 atoms

The binding sites of Arsenic atom in the Arsenate Reductase+0.4M Arsenite From E. Coli (pdb code 1j9b). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Arsenate Reductase+0.4M Arsenite From E. Coli, PDB code: 1j9b:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Arsenate Reductase+0.4M Arsenite From E. Coli


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Arsenate Reductase+0.4M Arsenite From E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:As12 b:31.2 occ:0.39 AS A:CZZ12 0.0 31.2 0.4 SG A:CZZ12 1.7 17.8 0.6 O1 A:CZZ12 1.9 14.4 0.4 SG A:CZZ12 2.2 21.5 0.4 O3 A:TAS402 2.6 41.7 0.5 CB A:CZZ12 3.0 14.5 1.0 O1 A:TAS402 3.1 14.2 0.5 NH2 A:ARG94 3.1 23.7 1.0 AS A:TAS402 3.3 24.5 0.5 CA A:CZZ12 3.4 14.2 1.0 CZ A:ARG94 3.5 22.7 1.0 O1 A:TAS403 3.7 43.1 0.4 NH1 A:ARG94 3.8 24.0 1.0 N A:GLY13 3.9 11.0 1.0 C A:CZZ12 3.9 11.7 1.0 OG1 A:THR14 4.0 12.4 1.0 NE A:ARG94 4.1 17.9 1.0 NH1 A:ARG107 4.1 14.0 1.0 O2 A:TAS402 4.2 21.3 0.5 N A:THR14 4.2 10.9 1.0 CB A:THR14 4.4 11.8 1.0 O2 A:TAS403 4.4 40.0 0.4 O A:HOH1189 4.6 41.1 1.0 AS A:TAS403 4.6 48.0 0.4 O A:HOH1242 4.7 56.6 1.0 NH2 A:ARG107 4.7 16.9 1.0 N A:CZZ12 4.8 13.4 1.0 O A:CZZ12 4.8 12.0 1.0 CA A:THR14 4.9 10.6 1.0 CZ A:ARG107 4.9 12.8 1.0 CA A:GLY13 5.0 10.3 1.0

Arsenic binding site 2 out of 3 in the Arsenate Reductase+0.4M Arsenite From E. Coli


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Arsenate Reductase+0.4M Arsenite From E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:As402 b:24.5 occ:0.50 AS A:TAS402 0.0 24.5 0.5 O1 A:TAS402 1.8 14.2 0.5 O3 A:TAS402 1.8 41.7 0.5 O2 A:TAS402 1.8 21.3 0.5 AS A:CZZ12 3.3 31.2 0.4 O A:HOH1242 3.5 56.6 1.0 N A:GLY13 3.8 11.0 1.0 O1 A:CZZ12 3.9 14.4 0.4 O A:HOH1043 3.9 16.2 1.0 O A:HOH1079 4.1 23.3 1.0 CA A:GLY13 4.4 10.3 1.0 O1 A:TAS403 4.4 43.1 0.4 SG A:CZZ12 4.5 17.8 0.6 C A:CZZ12 4.7 11.7 1.0 N A:THR14 4.7 10.9 1.0 CA A:CZZ12 4.7 14.2 1.0 OG1 A:THR14 5.0 12.4 1.0

Arsenic binding site 3 out of 3 in the Arsenate Reductase+0.4M Arsenite From E. Coli


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Arsenate Reductase+0.4M Arsenite From E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:As403 b:48.0 occ:0.40 AS A:TAS403 0.0 48.0 0.4 O3 A:TAS403 1.8 47.8 0.4 O1 A:TAS403 1.8 43.1 0.4 O2 A:TAS403 1.8 40.0 0.4 O A:HOH1233 3.1 54.1 1.0 NH1 A:ARG94 3.4 24.0 1.0 O A:HOH1222 3.5 41.8 1.0 O A:HOH1242 3.5 56.6 1.0 NH2 A:ARG94 3.7 23.7 1.0 CZ A:ARG94 4.0 22.7 1.0 O A:HOH1081 4.1 24.5 1.0 O1 A:CZZ12 4.1 14.4 0.4 O3 A:TAS402 4.2 41.7 0.5 NH2 A:ARG107 4.4 16.9 1.0 NE A:ARG60 4.4 24.1 1.0 AS A:CZZ12 4.6 31.2 0.4 NH2 A:ARG60 4.9 29.9 1.0 CZ A:ARG60 5.0 24.5 1.0

P.Martin, S.Demel, J.Shi, T.Gladysheva, D.L.Gatti, B.P.Rosen, B.F.Edwards. Insights Into the Structure, Solvation, and Mechanism of Arsc Arsenate Reductase, A Novel Arsenic Detoxification Enzyme. Structure V. 9 1071 2001.
ISSN: ISSN 0969-2126
PubMed: 11709171
DOI: 10.1016/S0969-2126(01)00672-4