Arsenic in the structure of Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac (pdb 3jzb)

The binding sites of Arsenic atom in the structure of Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac (pdb code 3jzb). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3jzb structure was solved by A.S.NASCIMENTO, S.M.G.DIAS, F.M.NUNES, R.APARICIO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 51.2-2.0 Space group P212121 a (A) 60.020 b (A) 80.825 c (A) 102.355 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.1 Rfree (%) 19.9 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 3jzb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3jzb. 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: A: Leu242, A: Pro243, A: Cas244, A: Gln247, A: Hoh509, conact list: Atom Atom Distance (A) As O A:Leu242 4.76 As C A:Pro243 4.91 As N A:Cas244 4.03 As CB A:Cas244 3.39 As CE2 A:Cas244 1.98 As SG A:Cas244 2.27 As AS A:Cas244 0.00 As C A:Cas244 4.96 As CE1 A:Cas244 1.99 As CA A:Cas244 3.57 As NE2 A:Gln247 3.58 As OE1 A:Gln247 4.33 As CD A:Gln247 4.14 As O A:Hoh509 4.23 interactive model: Arsenic binding site 2 out of 4 in 3jzb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3jzb. 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: A: Leu333, A: Cas334, A: Hoh415, conact list: Atom Atom Distance (A) As O A:Leu333 4.64 As CD2 A:Leu333 4.45 As C A:Leu333 4.62 As CG A:Leu333 4.31 As N A:Cas334 4.23 As CB A:Cas334 3.24 As CE2 A:Cas334 1.98 As SG A:Cas334 2.26 As AS A:Cas334 0.00 As C A:Cas334 4.86 As CE1 A:Cas334 1.85 As CA A:Cas334 3.58 As O A:Hoh415 3.67 interactive model: Arsenic binding site 3 out of 4 in 3jzb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3jzb. 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: A: Val294, A: Val295, A: Ala298, A: Met376, A: Ile377, A: Cas380, A: Hoh546, A: Hoh632, conact list: Atom Atom Distance (A) As O A:Val294 4.82 As CG2 A:Val294 4.82 As N A:Val295 4.93 As CG2 A:Val295 4.59 As CA A:Val295 4.62 As CB A:Ala298 4.22 As O A:Met376 4.22 As C A:Met376 4.82 As CA A:Ile377 4.66 As CB A:Cas380 3.12 As CE2 A:Cas380 1.98 As SG A:Cas380 2.30 As AS A:Cas380 0.00 As CE1 A:Cas380 1.96 As CA A:Cas380 4.59 As O A:Hoh546 4.57 As O A:Hoh632 4.70 interactive model: Arsenic binding site 4 out of 4 in 3jzb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3jzb. 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: A: Val202, A: Val210, A: Leu212, A: Met388, A: Cas392, A: Leu396, conact list: Atom Atom Distance (A) As CB A:Val202 4.72 As CG2 A:Val202 4.93 As CG1 A:Val202 4.32 As CB A:Val210 4.39 As CG2 A:Val210 4.76 As CG1 A:Val210 4.17 As CD2 A:Leu212 3.82 As O A:Met388 4.88 As N A:Cas392 4.87 As CB A:Cas392 3.29 As CE2 A:Cas392 1.94 As CE2 A:Cas392 1.95 As SG A:Cas392 2.25 As AS A:Cas392 0.00 As CE1 A:Cas392 1.96 As CE1 A:Cas392 1.98 As CA A:Cas392 4.64 As CD1 A:Leu396 4.91 interactive model: