Arsenic in the structure of Catalytic Domain of Human Phosphodiesterase 4B2B (pdb 1f0j)

The binding sites of Arsenic atom in the structure of Catalytic Domain of Human Phosphodiesterase 4B2B (pdb code 1f0j). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1f0j structure was solved by R.X.XU, A.M.HASSELL, D.VANDERWALL, M.H.LAMBERT, W.D.HOLMES, M.A.LUTHER, W.J.ROCQUE, M.V.MILBURN, Y.ZHAO, H.KE, R.T.NOLTE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 18.0-1.8 Space group C2221 a (A) 104.540 b (A) 159.580 c (A) 109.040 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.4 Rfree (%) 22.3 Arsenic Binding Sites: Arsenic binding site 1 out of 5 in 1f0j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1f0j. 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: Tyr233, A: His234, A: His238, A: Asp275, A: Asp392, A: Zn1101, A: Mg1102, A: Ars1212, A: Hoh1330, A: Hoh1624, conact list: Atom Atom Distance (A) As CE2 A:Tyr233 4.37 As OH A:Tyr233 4.89 As NE2 A:His234 3.23 As CD2 A:His234 4.11 As CE1 A:His234 4.26 As NE2 A:His238 4.32 As CE1 A:His238 4.60 As OD2 A:Asp275 4.72 As O A:Asp392 4.77 As OD2 A:Asp392 3.50 As OD1 A:Asp392 3.79 As CG A:Asp392 3.95 As ZN A:Zn1101 3.59 As MG A:Mg1102 4.17 As AS A:Ars1212 3.67 As O A:Hoh1330 2.50 As O A:Hoh1624 2.58 interactive model: Arsenic binding site 2 out of 5 in 1f0j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1f0j. 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: Phe156, A: Leu166, A: Leu170, A: Cys194, A: Hoh1539, conact list: Atom Atom Distance (A) As CE2 A:Phe156 4.27 As CD1 A:Phe156 4.46 As CD2 A:Phe156 4.48 As CZ A:Phe156 4.15 As CE1 A:Phe156 4.25 As CG A:Phe156 4.58 As CD1 A:Leu166 4.55 As CD1 A:Leu170 5.00 As O A:Cys194 3.84 As N A:Cys194 4.82 As CB A:Cys194 3.16 As SG A:Cys194 2.35 As C A:Cys194 4.01 As CA A:Cys194 3.51 As O A:Hoh1539 4.69 interactive model: Arsenic binding site 3 out of 5 in 1f0j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1f0j. 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: Met347, A: Phe446, A: Cys499, A: Met503, A: Ars1103, A: Hoh1330, conact list: Atom Atom Distance (A) As CG A:Met347 4.18 As SD A:Met347 4.88 As CZ A:Phe446 4.76 As CB A:Cys499 2.98 As SG A:Cys499 2.38 As CA A:Cys499 4.36 As CE A:Met503 4.60 As AS A:Ars1103 3.67 As O A:Hoh1330 4.43 interactive model: Arsenic binding site 4 out of 5 in 1f0j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1f0j. 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: B: Tyr233, B: His234, B: His238, B: Asp275, B: Asp392, B: Leu393, B: Zn1201, B: Mg1202, B: Hoh1250, B: Hoh1426, B: Hoh1541, B: Hoh1543, conact list: Atom Atom Distance (A) As CE2 B:Tyr233 4.30 As OH B:Tyr233 4.90 As NE2 B:His234 3.39 As CD2 B:His234 4.20 As CE1 B:His234 4.45 As NE2 B:His238 4.37 As CE1 B:His238 4.65 As OD2 B:Asp275 4.76 As O B:Asp392 4.83 As OD2 B:Asp392 3.72 As OD1 B:Asp392 3.91 As CG B:Asp392 4.12 As CD2 B:Leu393 4.97 As ZN B:Zn1201 3.71 As MG B:Mg1202 4.43 As O B:Hoh1250 2.40 As O B:Hoh1426 4.83 As O B:Hoh1541 2.60 As O B:Hoh1543 3.45 interactive model: Arsenic binding site 5 out of 5 in 1f0j Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 1f0j. 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: B: Ile153, B: Phe156, B: Leu166, B: Cys194, B: Tyr197, conact list: Atom Atom Distance (A) As CD1 B:Ile153 4.59 As CB B:Phe156 4.99 As CE2 B:Phe156 3.86 As CD1 B:Phe156 4.13 As CD2 B:Phe156 3.99 As CZ B:Phe156 3.86 As CE1 B:Phe156 4.00 As CG B:Phe156 4.13 As CD2 B:Leu166 4.46 As O B:Cys194 3.79 As N B:Cys194 4.68 As CB B:Cys194 3.19 As SG B:Cys194 2.45 As C B:Cys194 3.98 As CA B:Cys194 3.42 As CB B:Tyr197 4.98 As CD2 B:Tyr197 4.57 interactive model: