Arsenic in the structure of Structure of Phosphotriesterase Mutant G60A (pdb 2o4q)

The binding sites of Arsenic atom in the structure of Structure of Phosphotriesterase Mutant G60A (pdb code 2o4q). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 2o4q structure was solved by J.KIM, U.A.RAMAGOPAL, P.C.TSAI, F.M.RAUSHEL, S.C.ALMO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 31.6-1.9 Space group P1 a (A) 55.295 b (A) 68.299 c (A) 90.030 alpha (°) 90.05 beta (°) 100.42 gamma (°) 89.96 Rfactor (%) 16.4 Rfree (%) 22.6 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 2o4q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 2o4q. 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: His57, A: Trp131, A: Kcx169, A: His201, A: His230, A: Asp301, A: Zn2401, A: Zn2402, A: Cac1, A: Hoh2488, A: Hoh2593, A: Hoh2596, conact list: Atom Atom Distance (A) As NE2 A:His57 4.08 As CD2 A:His57 4.85 As CE1 A:His57 4.64 As CZ2 A:Trp131 4.18 As CE2 A:Trp131 4.35 As NE1 A:Trp131 4.00 As OQ1 A:Kcx169 3.25 As CX A:Kcx169 3.95 As OQ2 A:Kcx169 3.95 As ND1 A:His201 4.95 As NE2 A:His230 4.88 As OD2 A:Asp301 4.46 As OD1 A:Asp301 4.53 As CG A:Asp301 4.96 As ZN A:Zn2401 3.30 As ZN A:Zn2402 3.33 As O1 A:Cac1 1.74 As O2 A:Cac1 1.76 As AS A:Cac1 0.00 As C2 A:Cac1 1.98 As C1 A:Cac1 1.98 As O A:Hoh2488 4.06 As O A:Hoh2593 3.57 As O A:Hoh2596 4.70 interactive model: Arsenic binding site 2 out of 4 in 2o4q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 2o4q. 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: His57, B: Trp131, B: Kcx169, B: His201, B: His230, B: Asp301, B: Zn2403, B: Zn2404, B: Cac2, B: Hoh2469, conact list: Atom Atom Distance (A) As NE2 B:His57 4.12 As CD2 B:His57 4.89 As CE1 B:His57 4.55 As CD1 B:Trp131 4.90 As CZ2 B:Trp131 4.19 As CE2 B:Trp131 4.31 As NE1 B:Trp131 3.94 As OQ1 B:Kcx169 4.02 As CX B:Kcx169 4.00 As OQ2 B:Kcx169 3.26 As ND1 B:His201 4.86 As NE2 B:His230 4.93 As OD2 B:Asp301 4.49 As OD1 B:Asp301 4.63 As ZN B:Zn2403 3.31 As ZN B:Zn2404 3.32 As O1 B:Cac2 1.74 As O2 B:Cac2 1.74 As AS B:Cac2 0.00 As C2 B:Cac2 1.96 As C1 B:Cac2 1.96 As O B:Hoh2469 4.03 interactive model: Arsenic binding site 3 out of 4 in 2o4q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 2o4q. 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: K: His57, K: Trp131, K: Kcx169, K: His201, K: His230, K: Asp301, K: Zn2405, K: Zn2406, K: Cac3, K: Hoh2517, K: Hoh2672, conact list: Atom Atom Distance (A) As NE2 K:His57 4.08 As CD2 K:His57 4.86 As CE1 K:His57 4.56 As CZ2 K:Trp131 4.08 As CE2 K:Trp131 4.29 As NE1 K:Trp131 3.96 As OQ1 K:Kcx169 3.21 As CX K:Kcx169 3.94 As OQ2 K:Kcx169 4.00 As ND1 K:His201 4.92 As NE2 K:His230 4.83 As OD2 K:Asp301 4.54 As OD1 K:Asp301 4.53 As ZN K:Zn2405 3.31 As ZN K:Zn2406 3.31 As O1 K:Cac3 1.77 As O2 K:Cac3 1.75 As AS K:Cac3 0.00 As C2 K:Cac3 1.97 As C1 K:Cac3 1.97 As O K:Hoh2517 4.13 As O K:Hoh2672 3.56 interactive model: Arsenic binding site 4 out of 4 in 2o4q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 2o4q. 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: P: His57, P: Trp131, P: Kcx169, P: His201, P: His230, P: Asp301, P: Zn2407, P: Zn2408, P: Cac4, P: Hoh2516, P: Hoh2566, conact list: Atom Atom Distance (A) As NE2 P:His57 4.07 As CD2 P:His57 4.83 As CE1 P:His57 4.59 As CD1 P:Trp131 4.81 As CZ2 P:Trp131 4.13 As CE2 P:Trp131 4.24 As NE1 P:Trp131 3.85 As OQ1 P:Kcx169 3.98 As CX P:Kcx169 3.97 As OQ2 P:Kcx169 3.24 As ND1 P:His201 4.73 As NE2 P:His230 4.94 As OD2 P:Asp301 4.48 As OD1 P:Asp301 4.62 As ZN P:Zn2407 3.33 As ZN P:Zn2408 3.28 As O1 P:Cac4 1.75 As O2 P:Cac4 1.75 As AS P:Cac4 0.00 As C2 P:Cac4 1.96 As C1 P:Cac4 1.97 As O P:Hoh2516 4.06 As O P:Hoh2566 3.74 interactive model: