Sodium in the structure of Hofmeister Effects of Ionic Liquids in Protein Crystallization: Direct and Water-Mediated Interactions (pdb 4aga)

The binding sites of Sodium atom in the structure of Hofmeister Effects of Ionic Liquids in Protein Crystallization: Direct and Water-Mediated Interactions (pdb code 4aga). This binding sites where shown with 5.0 Angstroms radius around Sodium atom. The 4aga structure was solved by A.MUKHOPADHYAY, A.L.CARVALHO, M.J.ROMAO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 39.2-1.5 Space group P43212 a (A) 78.350 b (A) 78.350 c (A) 36.900 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.755 Rfree (%) 21.094 Sodium Binding Sites: Sodium binding site 1 out of 1 in 4aga Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Sodium in the PDB 4aga. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Sodium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ser60, A: Arg61, A: Trp62, A: Cys64, A: Asn65, A: Asp66, A: Thr69, A: Ser72, A: Arg73, A: Asn74, A: Hoh2096, A: Hoh2098, A: Hoh2104, A: Hoh2108, conact list: Atom Atom Distance (A) Na O A:Ser60 2.31 Na CB A:Ser60 4.22 Na C A:Ser60 3.46 Na CA A:Ser60 4.05 Na O A:Arg61 4.58 Na N A:Arg61 4.56 Na C A:Arg61 4.55 Na CA A:Arg61 4.86 Na N A:Trp62 4.87 Na O A:Cys64 2.39 Na N A:Cys64 4.39 Na C A:Cys64 3.43 Na CA A:Cys64 4.57 Na N A:Asn65 4.09 Na CB A:Asn65 4.82 Na C A:Asn65 4.81 Na OD1 A:Asn65 4.59 Na CA A:Asn65 3.89 Na N A:Asp66 4.58 Na CB A:Thr69 4.71 Na O A:Ser72 4.72 Na CB A:Ser72 3.26 Na OG A:Ser72 2.60 Na C A:Ser72 4.17 Na CA A:Ser72 4.36 Na O A:Arg73 2.40 Na N A:Arg73 4.03 Na C A:Arg73 3.45 Na CA A:Arg73 4.28 Na N A:Asn74 4.34 Na CB A:Asn74 4.70 Na CA A:Asn74 4.58 Na O A:Hoh2096 2.46 Na O A:Hoh2098 2.42 Na O A:Hoh2104 4.69 Na O A:Hoh2108 4.48 interactive model: