Arsenic in the structure of The Crystal Structure Of the Mutant R82E of Thioredoxin From Alicyclobacillus Acidocaldarius (pdb 1nw2)

The binding sites of Arsenic atom in the structure of The Crystal Structure Of the Mutant R82E of Thioredoxin From Alicyclobacillus Acidocaldarius (pdb code 1nw2). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1nw2 structure was solved by S.BARTOLUCCI, G.DE SIMONE, S.GALDIERO, R.IMPROTA, V.MENCHISE, C.PEDONE, E.PEDONE, M.SAVIANO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.9 Space group P1211 a (A) 79.610 b (A) 60.210 c (A) 82.950 alpha (°) 90.00 beta (°) 93.30 gamma (°) 90.00 Rfactor (%) 21.2 Rfree (%) 25.5 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 1nw2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1nw2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: His46, D: Glu97, D: Ala101, D: Cac5001, D: Cac5002, D: Zn6004, D: Zn6009, D: Hoh6027, D: Hoh6039, conact list: Atom Atom Distance (A) As NE2 D:His46 4.97 As OE2 D:Glu97 3.63 As CD D:Glu97 4.86 As CB D:Ala101 4.55 As O1 D:Cac5001 1.83 As O2 D:Cac5001 1.80 As AS D:Cac5001 0.00 As C2 D:Cac5001 1.88 As C1 D:Cac5001 1.86 As O1 D:Cac5002 3.56 As O2 D:Cac5002 4.38 As AS D:Cac5002 4.25 As C1 D:Cac5002 4.19 As ZN D:Zn6004 3.29 As ZN D:Zn6009 3.35 As O D:Hoh6027 3.90 As O D:Hoh6039 4.96 interactive model: Arsenic binding site 2 out of 2 in 1nw2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1nw2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Ala45, D: His46, D: Glu97, D: Cac5001, D: Cac5002, D: Zn6004, D: Zn6009, D: Hoh6020, D: Hoh6040, D: Hoh6092, F: Hoh7015, conact list: Atom Atom Distance (A) As O D:Ala45 4.93 As NE2 D:His46 4.32 As CE1 D:His46 4.96 As OE1 D:Glu97 4.96 As OE2 D:Glu97 4.64 As O1 D:Cac5001 4.33 As O2 D:Cac5001 3.34 As AS D:Cac5001 4.25 As C1 D:Cac5001 4.49 As O1 D:Cac5002 1.82 As O2 D:Cac5002 1.81 As AS D:Cac5002 0.00 As C2 D:Cac5002 1.87 As C1 D:Cac5002 1.86 As ZN D:Zn6004 3.24 As ZN D:Zn6009 3.17 As O D:Hoh6020 4.29 As O D:Hoh6040 3.85 As O D:Hoh6092 3.74 As O F:Hoh7015 4.93 interactive model: