Barium in the structure of Crystal Structure Of Single Point Mutant ARG48GLN of P- Coumaric Acid Decarboxylase From Lactobacillus Plantarum Structural Insights Into the Active Site and Decarboxylation Catalytic Mechanism (pdb 2w2f)

The binding sites of Barium atom in the structure of Crystal Structure Of Single Point Mutant ARG48GLN of P- Coumaric Acid Decarboxylase From Lactobacillus Plantarum Structural Insights Into the Active Site and Decarboxylation Catalytic Mechanism (pdb code 2w2f). This binding sites where shown with 5.0 Angstroms radius around Barium atom. The 2w2f structure was solved by H.RODRIGUEZ, I.ANGULO, B.DE LAS RIVAS, N.CAMPILLO, J.A.PAEZ, R.MUNOZ, J.M.MANCHENO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 35.8-1.7 Space group P1211 a (A) 39.248 b (A) 94.924 c (A) 106.722 alpha (°) 90.00 beta (°) 100.51 gamma (°) 90.00 Rfactor (%) 22.6 Rfree (%) 27.3 Barium Binding Sites: Barium binding site 1 out of 2 in 2w2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Barium in the PDB 2w2f. 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: Lys3, B: Asp9, B: Asp10, B: Phe11, B: Leu12, B: Gly13, B: Thr14, B: Asp142, B: Hoh2012, B: Hoh2014, B: Hoh2100, B: Hoh2101, conact list: Atom Atom Distance (A) Ba NZ B:Lys3 4.04 Ba O B:Asp9 2.75 Ba C B:Asp9 3.88 Ba OD1 B:Asp9 4.89 Ba O B:Asp10 2.90 Ba N B:Asp10 4.38 Ba C B:Asp10 3.59 Ba CA B:Asp10 3.95 Ba O B:Phe11 4.91 Ba N B:Phe11 4.57 Ba C B:Phe11 4.68 Ba O B:Leu12 2.67 Ba N B:Leu12 4.62 Ba C B:Leu12 3.91 Ba CA B:Leu12 4.82 Ba N B:Gly13 4.82 Ba CA B:Gly13 4.85 Ba OG1 B:Thr14 4.82 Ba OD2 B:Asp142 4.98 Ba OD1 B:Asp142 4.37 Ba CG B:Asp142 4.90 Ba O B:Hoh2012 2.79 Ba O B:Hoh2014 4.72 Ba O B:Hoh2100 2.79 Ba O B:Hoh2101 2.85 interactive model: Barium binding site 2 out of 2 in 2w2f Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Barium in the PDB 2w2f. 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: D: Lys3, D: Asp9, D: Asp10, D: Phe11, D: Leu12, D: Gly13, D: Thr14, D: Asp142, D: Hoh2002, D: Hoh2014, D: Hoh2109, D: Hoh2110, D: Hoh2112, conact list: Atom Atom Distance (A) Ba NZ D:Lys3 4.27 Ba O D:Asp9 2.91 Ba C D:Asp9 4.01 Ba OD1 D:Asp9 4.75 Ba O D:Asp10 2.92 Ba N D:Asp10 4.47 Ba C D:Asp10 3.55 Ba CA D:Asp10 4.01 Ba O D:Phe11 4.95 Ba N D:Phe11 4.45 Ba C D:Phe11 4.67 Ba O D:Leu12 2.73 Ba N D:Leu12 4.60 Ba C D:Leu12 3.95 Ba CA D:Leu12 4.82 Ba N D:Gly13 4.88 Ba CA D:Gly13 4.91 Ba OG1 D:Thr14 4.90 Ba OD2 D:Asp142 4.81 Ba OD1 D:Asp142 4.38 Ba CG D:Asp142 4.86 Ba O D:Hoh2002 4.71 Ba O D:Hoh2014 2.63 Ba O D:Hoh2109 2.85 Ba O D:Hoh2110 2.97 Ba O D:Hoh2112 2.89 interactive model: