Arsenic in the structure of Thyroxine-Thyroid Hormone Receptor Interactions (pdb 1xzx)

The binding sites of Arsenic atom in the structure of Thyroxine-Thyroid Hormone Receptor Interactions (pdb code 1xzx). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1xzx structure was solved by B.SANDLER, P.WEBB, J.W.APRILETTI, B.R.HUBER, M.TOGASHI, S.T.CUNHA LIMA, S.JURIC, S.NILSSON, R.WAGNER, R.J.FLETTERICK, J.D.BAXTER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.8-2.5 Space group P3121 a (A) 68.764 b (A) 68.764 c (A) 130.943 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 18.5 Rfree (%) 24.4 Arsenic Binding Sites: Arsenic binding site 1 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1xzx. 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: X: Lys288, X: Cys294, X: Gln301, conact list: Atom Atom Distance (A) As O X:Lys288 4.34 As CA X:Lys288 4.91 As O X:Cys294 4.95 As N X:Cys294 4.66 As CB X:Cys294 3.08 As SG X:Cys294 2.38 As C X:Cys294 4.92 As CA X:Cys294 3.81 As NE2 X:Gln301 4.87 interactive model: Arsenic binding site 2 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1xzx. 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: X: Cys298, X: Glu299, X: Ile302, conact list: Atom Atom Distance (A) As O X:Cys298 4.44 As CB X:Cys298 3.53 As SG X:Cys298 2.13 As C X:Cys298 3.96 As CA X:Cys298 4.38 As N X:Glu299 3.68 As OE1 X:Glu299 4.47 As CB X:Glu299 4.56 As OE2 X:Glu299 3.72 As CD X:Glu299 3.82 As CG X:Glu299 3.85 As CA X:Glu299 4.12 As CD1 X:Ile302 4.63 As CG1 X:Ile302 4.76 interactive model: Arsenic binding site 3 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1xzx. 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: X: Cys298, X: Gln301, conact list: Atom Atom Distance (A) As N X:Cys298 4.75 As CB X:Cys298 3.32 As SG X:Cys298 4.21 As CA X:Cys298 4.10 As OE1 X:Gln301 3.73 As CD X:Gln301 4.77 interactive model: Arsenic binding site 4 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1xzx. 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: X: Pro297, X: Cys388, X: Arg391, X: Hoh33, conact list: Atom Atom Distance (A) As CD X:Pro297 4.73 As N X:Cys388 4.75 As CB X:Cys388 2.98 As SG X:Cys388 2.17 As CA X:Cys388 3.96 As CB X:Arg391 4.51 As CD X:Arg391 4.79 As CZ X:Arg391 3.75 As NE X:Arg391 3.76 As NH2 X:Arg391 3.35 As NH1 X:Arg391 4.66 As O X:Hoh33 3.93 interactive model: Arsenic binding site 5 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 1xzx. 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: X: Val348, X: Cys434, X: Ser437, X: Cac506, conact list: Atom Atom Distance (A) As CG1 X:Val348 4.85 As O X:Cys434 3.86 As N X:Cys434 4.99 As CB X:Cys434 3.72 As SG X:Cys434 2.59 As C X:Cys434 4.23 As CA X:Cys434 3.76 As CB X:Ser437 4.40 As OG X:Ser437 4.23 As AS X:Cac506 4.39 interactive model: Arsenic binding site 6 out of 6 in 1xzx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Arsenic in the PDB 1xzx. 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: X: Val348, X: Ala352, X: Met430, X: Cys434, X: Cac505, conact list: Atom Atom Distance (A) As O X:Val348 4.99 As CG2 X:Val348 4.73 As CG1 X:Val348 4.53 As CB X:Ala352 4.92 As O X:Met430 4.90 As CB X:Cys434 3.61 As SG X:Cys434 2.70 As CA X:Cys434 4.99 As AS X:Cac505 4.39 interactive model: