Arsenic in the structure of Crystal Structure of T3-Bound Thyroid Hormone Receptor (pdb 3gws)

The binding sites of Arsenic atom in the structure of Crystal Structure of T3-Bound Thyroid Hormone Receptor (pdb code 3gws). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3gws structure was solved by A.S.NASCIMENTO, S.M.G.DIAS, F.M.NUNES, R.APARICIO, I.POLIKARPOV, J.D.BAXTER, P.WEBB, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 24.7-2.2 Space group P3121 a (A) 68.974 b (A) 68.974 c (A) 131.247 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.1 Rfree (%) 23.3 Arsenic Binding Sites: Arsenic binding site 1 out of 3 in 3gws Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3gws. 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: Cas294, X: Gln301, conact list: Atom Atom Distance (A) As O X:Lys288 4.32 As CA X:Lys288 4.91 As O X:Cas294 4.94 As N X:Cas294 4.84 As CB X:Cas294 3.26 As CE2 X:Cas294 1.96 As SG X:Cas294 2.25 As AS X:Cas294 0.00 As C X:Cas294 4.98 As CE1 X:Cas294 1.98 As CA X:Cas294 3.93 As NE2 X:Gln301 4.85 interactive model: Arsenic binding site 2 out of 3 in 3gws Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3gws. 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: Cas388, X: Arg391, X: Hoh22, conact list: Atom Atom Distance (A) As N X:Cas388 4.76 As CB X:Cas388 3.30 As CE2 X:Cas388 1.96 As SG X:Cas388 2.23 As AS X:Cas388 0.00 As CE1 X:Cas388 1.99 As CA X:Cas388 4.00 As CB X:Arg391 4.74 As CZ X:Arg391 4.86 As NH2 X:Arg391 4.73 As O X:Hoh22 2.77 interactive model: Arsenic binding site 3 out of 3 in 3gws Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3gws. 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: Val349, X: Met430, X: Cas434, conact list: Atom Atom Distance (A) As CG2 X:Val348 4.80 As CG1 X:Val348 4.07 As CG2 X:Val349 4.90 As O X:Met430 4.91 As CB X:Cas434 3.20 As CE2 X:Cas434 1.97 As SG X:Cas434 2.25 As AS X:Cas434 0.00 As CE1 X:Cas434 1.97 As CA X:Cas434 4.68 interactive model: