Barium in the structure of Free-State Structural Transitions of the Sam-I Riboswitch (pdb 3iqn)

The binding sites of Barium atom in the structure of Free-State Structural Transitions of the Sam-I Riboswitch (pdb code 3iqn). This binding sites where shown with 5.0 Angstroms radius around Barium atom. The 3iqn structure was solved by R.K.MONTANGE, R.T.BATEY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.7 Space group P43212 a (A) 61.980 b (A) 61.980 c (A) 159.070 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 25.9 Rfree (%) 29.9 Barium Binding Sites: Barium binding site 1 out of 5 in 3iqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Barium in the PDB 3iqn. 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: A49, A: G50, A: A52, A: Hoh403, conact list: Atom Atom Distance (A) Ba N7 A:A49 4.63 Ba C8 A:G50 4.27 Ba C6 A:G50 4.15 Ba C5 A:G50 4.01 Ba N7 A:G50 3.26 Ba O6 A:G50 3.62 Ba OP2 A:A52 4.33 Ba O A:Hoh403 4.56 interactive model: Barium binding site 2 out of 5 in 3iqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Barium in the PDB 3iqn. 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: A9, A: A10, A: G11, A: A62, A: U63, A: U64, A: Hoh431, conact list: Atom Atom Distance (A) Ba O3' A:A9 4.96 Ba OP1 A:A10 4.51 Ba C8 A:A10 4.53 Ba P A:A10 3.75 Ba N7 A:A10 4.39 Ba OP2 A:A10 2.52 Ba O5' A:A10 4.08 Ba C8 A:G11 4.97 Ba C5 A:G11 4.88 Ba N7 A:G11 3.98 Ba OP2 A:G11 4.57 Ba O6 A:G11 4.36 Ba OP1 A:A62 3.95 Ba C3' A:U63 4.39 Ba O3' A:U63 4.12 Ba C5' A:U63 4.84 Ba C4' A:U63 4.38 Ba OP1 A:U64 3.98 Ba P A:U64 3.81 Ba OP2 A:U64 3.03 Ba O A:Hoh431 4.76 interactive model: Barium binding site 3 out of 5 in 3iqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Barium in the PDB 3iqn. 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: G32, A: A33, conact list: Atom Atom Distance (A) Ba OP2 A:G32 4.66 Ba OP2 A:A33 4.82 interactive model: Barium binding site 4 out of 5 in 3iqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Barium in the PDB 3iqn. 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: G73, A: G74, A: A76, A: K504, A: Hoh404, conact list: Atom Atom Distance (A) Ba N7 A:G73 4.82 Ba C8 A:G74 4.42 Ba C6 A:G74 3.38 Ba N1 A:G74 4.58 Ba C5 A:G74 3.58 Ba N7 A:G74 3.29 Ba C4 A:G74 4.81 Ba O6 A:G74 2.80 Ba OP1 A:A76 4.18 Ba K A:K504 4.98 Ba O A:Hoh404 3.66 interactive model: Barium binding site 5 out of 5 in 3iqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Barium in the PDB 3iqn. 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: A70, A: G71, A: C72, A: G79, A: U80, A: U81, conact list: Atom Atom Distance (A) Ba C6 A:A70 4.25 Ba C5 A:A70 4.82 Ba N6 A:A70 3.49 Ba N7 A:A70 4.92 Ba O6 A:G71 4.96 Ba N3 A:C72 4.69 Ba C4 A:C72 4.24 Ba N4 A:C72 3.00 Ba C6 A:G79 4.22 Ba O6 A:G79 3.04 Ba N3 A:U80 4.26 Ba C4 A:U80 4.10 Ba O4 A:U80 3.18 Ba O4 A:U81 4.99 interactive model: