Barium in the structure of Crystal Structure of RAB1B Covalently Modified With Amp At Y77 (pdb 3nkv)

The binding sites of Barium atom in the structure of Crystal Structure of RAB1B Covalently Modified With Amp At Y77 (pdb code 3nkv). This binding sites where shown with 5.0 Angstroms radius around Barium atom. The 3nkv structure was solved by M.P.MUELLER, H.PETERS, W.BLANKENFELDT, R.S.GOODY, A.ITZEN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.8-1.7 Space group P1211 a (A) 34.970 b (A) 100.589 c (A) 45.071 alpha (°) 90.00 beta (°) 102.43 gamma (°) 90.00 Rfactor (%) 15 Rfree (%) 18.7 Barium Binding Sites: Barium binding site 1 out of 2 in 3nkv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Barium in the PDB 3nkv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Barium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ile41, A: Gly42, A: Val43, A: Asp44, A: Hoh236, A: Hoh261, conact list: Atom Atom Distance (A) Ba O A:Ile41 2.89 Ba C A:Ile41 4.14 Ba N A:Gly42 4.88 Ba C A:Gly42 4.54 Ba CA A:Gly42 4.58 Ba O A:Val43 2.89 Ba N A:Val43 3.81 Ba C A:Val43 3.77 Ba CA A:Val43 4.48 Ba N A:Asp44 4.50 Ba OD2 A:Asp44 4.91 Ba OD1 A:Asp44 2.89 Ba CG A:Asp44 4.16 Ba CA A:Asp44 4.75 Ba O A:Hoh236 4.50 Ba O A:Hoh261 2.65 interactive model: Barium binding site 2 out of 2 in 3nkv Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Barium in the PDB 3nkv. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Barium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp132, B: Asn133, B: Thr134, B: Hoh187, B: Hoh228, B: Hoh301, conact list: Atom Atom Distance (A) Ba CB B:Asp132 4.79 Ba OD2 B:Asp132 2.83 Ba OD1 B:Asp132 2.87 Ba CG B:Asp132 3.27 Ba OD1 B:Asn133 4.56 Ba N B:Thr134 4.59 Ba CB B:Thr134 3.65 Ba CG2 B:Thr134 4.60 Ba OG1 B:Thr134 2.72 Ba CA B:Thr134 4.71 Ba O B:Hoh187 2.59 Ba O B:Hoh228 2.85 Ba O B:Hoh301 2.55 interactive model: