Arsenic in the structure of The Crystal Structure of XC1258 From Xanthomonas Campestris: A Cn- Hydrolase Superfamily Protein With An Arsenic Adduct in the Active Site (pdb 2e11)

The binding sites of Arsenic atom in the structure of The Crystal Structure of XC1258 From Xanthomonas Campestris: A Cn- Hydrolase Superfamily Protein With An Arsenic Adduct in the Active Site (pdb code 2e11). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 2e11 structure was solved by K.-H.CHIN, Y.-D.TSAI, N.-L.CHAN, K.-F.HUANG, A.H.-J.WANG, S.-H.CHOU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 104.8-1.7 Space group P21212 a (A) 143.280 b (A) 154.305 c (A) 51.158 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 14 Rfree (%) 21.7 Arsenic Binding Sites: Arsenic binding site 1 out of 4 in 2e11 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 2e11. 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: Glu43, A: Phe49, A: Lys109, A: Phe113, A: Cys143, A: Tyr144, A: Asn174, A: Trp175, A: Cac1266, conact list: Atom Atom Distance (A) As OE1 A:Glu43 4.48 As OE2 A:Glu43 3.91 As CD A:Glu43 4.63 As CZ A:Phe49 4.90 As CE A:Lys109 4.94 As NZ A:Lys109 3.78 As CB A:Phe113 4.28 As CE2 A:Phe113 4.69 As CD1 A:Phe113 4.44 As CD2 A:Phe113 4.21 As CE1 A:Phe113 4.89 As CG A:Phe113 4.08 As CB A:Cys143 3.09 As SG A:Cys143 2.18 As C A:Cys143 4.34 As CA A:Cys143 4.26 As N A:Tyr144 3.72 As CB A:Tyr144 4.32 As CA A:Tyr144 4.41 As O A:Asn174 3.90 As N A:Asn174 4.88 As C A:Asn174 4.62 As CE3 A:Trp175 4.95 As O2 A:Cac1266 1.77 As AS A:Cac1266 0.00 As C2 A:Cac1266 1.97 As C1 A:Cac1266 1.96 interactive model: Arsenic binding site 2 out of 4 in 2e11 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 2e11. 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: Glu43, B: Phe49, B: Lys109, B: Phe113, B: Cys143, B: Tyr144, B: Asn174, B: Cac1266, B: Hoh1429, conact list: Atom Atom Distance (A) As OE1 B:Glu43 4.46 As OE2 B:Glu43 3.95 As CD B:Glu43 4.64 As CE2 B:Phe49 4.90 As CZ B:Phe49 4.87 As CE B:Lys109 4.85 As NZ B:Lys109 3.94 As CB B:Phe113 4.23 As CE2 B:Phe113 4.73 As CD1 B:Phe113 4.35 As CD2 B:Phe113 4.24 As CZ B:Phe113 5.00 As CE1 B:Phe113 4.83 As CG B:Phe113 4.04 As CB B:Cys143 3.09 As SG B:Cys143 2.24 As C B:Cys143 4.32 As CA B:Cys143 4.26 As N B:Tyr144 3.65 As CB B:Tyr144 4.24 As CA B:Tyr144 4.37 As O B:Asn174 3.88 As N B:Asn174 4.91 As C B:Asn174 4.60 As O2 B:Cac1266 1.85 As AS B:Cac1266 0.00 As C2 B:Cac1266 1.97 As C1 B:Cac1266 1.97 As O B:Hoh1429 4.66 interactive model: Arsenic binding site 3 out of 4 in 2e11 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 2e11. 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: C: Glu43, C: Phe49, C: Lys109, C: Phe113, C: Cys143, C: Tyr144, C: Asn174, C: Trp175, C: Cac1266, C: Hoh1278, conact list: Atom Atom Distance (A) As OE1 C:Glu43 4.47 As OE2 C:Glu43 3.98 As CD C:Glu43 4.66 As CZ C:Phe49 4.98 As CE C:Lys109 4.92 As NZ C:Lys109 3.91 As CB C:Phe113 4.25 As CE2 C:Phe113 4.71 As CD1 C:Phe113 4.24 As CD2 C:Phe113 4.26 As CZ C:Phe113 4.92 As CE1 C:Phe113 4.71 As CG C:Phe113 4.02 As CB C:Cys143 3.08 As SG C:Cys143 2.17 As C C:Cys143 4.31 As CA C:Cys143 4.26 As N C:Tyr144 3.68 As CB C:Tyr144 4.28 As CA C:Tyr144 4.38 As O C:Asn174 3.91 As N C:Asn174 4.84 As C C:Asn174 4.63 As CE3 C:Trp175 4.93 As O2 C:Cac1266 1.73 As AS C:Cac1266 0.00 As C2 C:Cac1266 1.98 As C1 C:Cac1266 1.99 As O C:Hoh1278 4.59 interactive model: Arsenic binding site 4 out of 4 in 2e11 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 2e11. 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: D: Glu43, D: Phe49, D: Lys109, D: Phe113, D: Cys143, D: Tyr144, D: Asn174, D: Trp175, D: Cac1266, conact list: Atom Atom Distance (A) As OE1 D:Glu43 4.43 As OE2 D:Glu43 3.96 As CD D:Glu43 4.65 As CE2 D:Phe49 4.97 As CZ D:Phe49 4.86 As CE D:Lys109 4.98 As NZ D:Lys109 3.95 As CB D:Phe113 4.28 As CE2 D:Phe113 4.71 As CD1 D:Phe113 4.37 As CD2 D:Phe113 4.24 As CZ D:Phe113 4.99 As CE1 D:Phe113 4.82 As CG D:Phe113 4.06 As CB D:Cys143 3.12 As SG D:Cys143 2.26 As C D:Cys143 4.38 As CA D:Cys143 4.31 As N D:Tyr144 3.71 As CB D:Tyr144 4.35 As CA D:Tyr144 4.45 As O D:Asn174 3.91 As N D:Asn174 4.82 As C D:Asn174 4.58 As CE3 D:Trp175 4.96 As O2 D:Cac1266 1.75 As AS D:Cac1266 0.00 As C2 D:Cac1266 1.97 As C1 D:Cac1266 1.98 interactive model: