Arsenic in the structure of Crystal Structure of PDE4B Catalytic Domain in Complex With A Pyrazolopyridine Inhibitor (pdb 3d3p)

The binding sites of Arsenic atom in the structure of Crystal Structure of PDE4B Catalytic Domain in Complex With A Pyrazolopyridine Inhibitor (pdb code 3d3p). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3d3p structure was solved by D.O.SOMERS, M.NEU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.8 Space group I212121 a (A) 88.448 b (A) 94.725 c (A) 105.671 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.9 Rfree (%) 24.1 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 3d3p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3d3p. 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: Ile153, A: Leu166, A: Leu170, A: Cys194, A: Tyr197, A: Ars506, A: Hoh689, conact list: Atom Atom Distance (A) As O A:Ile153 4.46 As CD2 A:Leu166 4.50 As CD1 A:Leu170 4.60 As O A:Cys194 3.65 As N A:Cys194 4.65 As CB A:Cys194 3.12 As CB A:Cys194 3.12 As SG A:Cys194 2.29 As SG A:Cys194 3.19 As C A:Cys194 3.92 As CA A:Cys194 3.39 As CA A:Cys194 3.38 As CB A:Tyr197 4.58 As CD2 A:Tyr197 4.37 As CG A:Tyr197 4.99 As AS A:Ars506 0.00 As AS A:Ars506 1.53 As O A:Hoh689 4.98 interactive model: Arsenic binding site 2 out of 4 in 3d3p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3d3p. 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: Ile153, A: Phe156, A: Leu166, A: Cys194, A: Ars506, conact list: Atom Atom Distance (A) As O A:Ile153 4.46 As CE2 A:Phe156 3.95 As CD2 A:Phe156 4.21 As CD2 A:Leu166 4.17 As O A:Cys194 4.66 As N A:Cys194 4.48 As CB A:Cys194 3.00 As CB A:Cys194 3.01 As SG A:Cys194 2.75 As SG A:Cys194 2.22 As C A:Cys194 4.57 As CA A:Cys194 3.54 As CA A:Cys194 3.54 As AS A:Ars506 1.53 As AS A:Ars506 0.00 interactive model: Arsenic binding site 3 out of 4 in 3d3p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3d3p. 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: Thr218, A: Thr222, A: Leu314, A: Glu317, A: His319, A: Cys320, conact list: Atom Atom Distance (A) As CG2 A:Thr218 4.82 As OG1 A:Thr222 4.94 As O A:Leu314 4.52 As O A:Glu317 4.83 As CB A:Glu317 3.68 As CD A:Glu317 4.73 As CG A:Glu317 3.56 As CA A:Glu317 4.95 As O A:His319 4.80 As CB A:His319 4.69 As C A:His319 4.41 As N A:Cys320 4.01 As CB A:Cys320 2.94 As SG A:Cys320 2.11 As CA A:Cys320 4.03 interactive model: Arsenic binding site 4 out of 4 in 3d3p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3d3p. 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: Phe414, A: Gln417, A: Ser429, A: Met431, A: Cys432, A: Hoh701, A: Hoh720, A: Hoh723, A: Hoh724, conact list: Atom Atom Distance (A) As CB A:Phe414 4.99 As CD1 A:Phe414 4.91 As CG A:Phe414 4.85 As NE2 A:Gln417 4.67 As O A:Ser429 4.58 As CB A:Ser429 3.81 As OG A:Ser429 4.65 As C A:Ser429 4.84 As CA A:Ser429 4.96 As O A:Met431 4.31 As N A:Met431 4.55 As CB A:Met431 4.37 As C A:Met431 3.80 As CA A:Met431 4.40 As N A:Cys432 3.40 As CB A:Cys432 3.19 As SG A:Cys432 2.06 As CA A:Cys432 3.75 As O A:Hoh701 3.92 As O A:Hoh720 4.80 As O A:Hoh723 4.39 As O A:Hoh724 4.63 interactive model: