Sodium in the structure of Directing Macromolecular Conformation Through Halogen Bonds (pdb 2orh)

The binding sites of Sodium atom in the structure of Directing Macromolecular Conformation Through Halogen Bonds (pdb code 2orh). This binding sites where shown with 5.0 Angstroms radius around Sodium atom. The 2orh structure was solved by A.R.VOTH, F.A.HAYS, P.S.HO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.9 Space group C121 a (A) 65.610 b (A) 24.170 c (A) 36.962 alpha (°) 90.00 beta (°) 110.01 gamma (°) 90.00 Rfactor (%) 22 Rfree (%) 26.9 Sodium Binding Sites: Sodium binding site 1 out of 2 in 2orh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Sodium in the PDB 2orh. 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: Dt5, A: Da6, A: Hoh35, conact list: Atom Atom Distance (A) Na O3' A:Dt5 4.80 Na C2' A:Dt5 4.58 Na N9 A:Da6 4.12 Na OP1 A:Da6 4.46 Na C3' A:Da6 4.61 Na C8 A:Da6 3.20 Na C1' A:Da6 4.38 Na P A:Da6 3.57 Na N7 A:Da6 4.05 Na O4' A:Da6 4.88 Na OP2 A:Da6 2.61 Na C5' A:Da6 4.75 Na C2' A:Da6 3.64 Na O5' A:Da6 3.42 Na O A:Hoh35 4.21 interactive model: Sodium binding site 2 out of 2 in 2orh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Sodium in the PDB 2orh. 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: B: Dc12, B: Dg13, B: Dg14, B: Hoh21, B: Hoh22, B: Hoh26, B: Hoh30, B: Hoh43, B: Hoh86, B: Hoh93, conact list: Atom Atom Distance (A) Na O2 B:Dc12 4.83 Na N3 B:Dg13 4.71 Na C1' B:Dg13 4.70 Na O3' B:Dg13 4.84 Na O4' B:Dg13 4.21 Na C4' B:Dg13 4.75 Na O4' B:Dg14 4.61 Na C5' B:Dg14 4.60 Na C4' B:Dg14 4.94 Na O B:Hoh21 2.41 Na O B:Hoh22 2.61 Na O B:Hoh26 2.78 Na O B:Hoh30 2.45 Na O B:Hoh43 2.63 Na O B:Hoh86 4.71 Na O B:Hoh93 4.59 interactive model: