Arsenic in the structure of Crystal Structure of An Uronate Isomerase (BH0493) From Bacillus Halodurans C-125 At 2.00 A Resolution (pdb 2pnk)

The binding sites of Arsenic atom in the structure of Crystal Structure of An Uronate Isomerase (BH0493) From Bacillus Halodurans C-125 At 2.00 A Resolution (pdb code 2pnk). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 2pnk structure was solved by JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 48.6-2.0 Space group C121 a (A) 273.720 b (A) 158.560 c (A) 181.240 alpha (°) 90.00 beta (°) 116.03 gamma (°) 90.00 Rfactor (%) 14.8 Rfree (%) 17.8 Arsenic Binding Sites: Arsenic binding site 1 out of 3 in 2pnk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 2pnk. 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: Asn176, B: Asn235, G: Asn197, B: Unl428, B: Hoh446, B: Hoh453, B: Hoh466, B: Hoh561, conact list: Atom Atom Distance (A) As O B:Asn176 4.95 As ND2 B:Asn235 4.38 As ND2 G:Asn197 4.04 As CG G:Asn197 4.94 As O5 B:Unl428 3.22 As O8 B:Unl428 3.72 As O1 B:Unl428 2.29 As AS B:Unl428 0.00 As O3 B:Unl428 2.59 As O10 B:Unl428 2.38 As O15 B:Unl428 4.03 As O2 B:Unl428 3.94 As O13 B:Unl428 2.87 As O9 B:Unl428 2.26 As O14 B:Unl428 2.37 As O11 B:Unl428 2.93 As O7 B:Unl428 2.87 As O4 B:Unl428 2.46 As O12 B:Unl428 4.06 As O6 B:Unl428 2.41 As O B:Hoh446 4.11 As O B:Hoh453 3.94 As O B:Hoh466 4.34 As O B:Hoh561 4.91 interactive model: Arsenic binding site 2 out of 3 in 2pnk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 2pnk. 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: Asn197, H: Asn176, H: Asn235, H: Unl430, H: Hoh459, H: Hoh460, H: Hoh461, conact list: Atom Atom Distance (A) As ND2 A:Asn197 4.06 As CG A:Asn197 4.92 As O H:Asn176 4.77 As ND2 H:Asn235 4.59 As O5 H:Unl430 2.82 As O8 H:Unl430 2.56 As O1 H:Unl430 2.28 As AS H:Unl430 0.00 As O3 H:Unl430 2.70 As O10 H:Unl430 3.98 As O15 H:Unl430 2.57 As O2 H:Unl430 3.82 As O13 H:Unl430 2.46 As O9 H:Unl430 2.59 As O14 H:Unl430 3.84 As O11 H:Unl430 3.03 As O7 H:Unl430 3.94 As O4 H:Unl430 3.12 As O12 H:Unl430 2.42 As O6 H:Unl430 2.29 As O H:Hoh459 4.14 As O H:Hoh460 3.89 As O H:Hoh461 4.43 interactive model: Arsenic binding site 3 out of 3 in 2pnk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 2pnk. 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: J: Asn176, J: Glu179, J: Asn235, J: Unl430, J: Hoh450, J: Hoh469, J: Hoh473, conact list: Atom Atom Distance (A) As O J:Asn176 4.81 As CG J:Glu179 4.94 As ND2 J:Asn235 4.39 As O5 J:Unl430 2.14 As O8 J:Unl430 2.84 As AS J:Unl430 0.00 As O16 J:Unl430 2.45 As O3 J:Unl430 2.72 As O10 J:Unl430 3.90 As O15 J:Unl430 2.41 As O2 J:Unl430 4.13 As O9 J:Unl430 2.36 As O13 J:Unl430 2.30 As O14 J:Unl430 3.85 As O11 J:Unl430 2.78 As O17 J:Unl430 3.89 As O7 J:Unl430 2.85 As O4 J:Unl430 2.29 As O12 J:Unl430 2.62 As O6 J:Unl430 3.01 As O J:Hoh450 3.85 As O J:Hoh469 4.49 As O J:Hoh473 4.11 interactive model: