Barium in the structure of Metal Ion Dependency Of The Antiterminator Protein, Hutp, For Binding to the Terminator Region of Hut Mrna- A Structural Basis (pdb 1wro)

The binding sites of Barium atom in the structure of Metal Ion Dependency Of The Antiterminator Protein, Hutp, For Binding to the Terminator Region of Hut Mrna- A Structural Basis (pdb code 1wro). This binding sites where shown with 5.0 Angstroms radius around Barium atom. The 1wro structure was solved by T.KUMAREVEL, H.MIZUNO, P.K.R.KUMAR, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.6-2.4 Space group P21212 a (A) 78.220 b (A) 81.140 c (A) 75.970 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.7 Rfree (%) 30 Barium Binding Sites: Barium binding site 1 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Barium in the PDB 1wro. 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: Tyr69, A: His73, A: His77, B: Arg88, B: His138, B: His2001, A: Hoh4007, conact list: Atom Atom Distance (A) Ba OH A:Tyr69 4.65 Ba NE2 A:His73 2.65 Ba ND1 A:His73 4.58 Ba CD2 A:His73 3.18 Ba CE1 A:His73 3.71 Ba CG A:His73 4.35 Ba NE2 A:His77 2.47 Ba ND1 A:His77 4.53 Ba CD2 A:His77 3.47 Ba CE1 A:His77 3.38 Ba CG A:His77 4.60 Ba NH1 B:Arg88 4.20 Ba NE2 B:His138 2.56 Ba ND1 B:His138 4.69 Ba CD2 B:His138 3.23 Ba CE1 B:His138 3.71 Ba CG B:His138 4.49 Ba O B:His2001 2.64 Ba N B:His2001 2.45 Ba CB B:His2001 4.65 Ba C B:His2001 3.33 Ba CA B:His2001 3.30 Ba OXT B:His2001 4.53 Ba O A:Hoh4007 2.62 interactive model: Barium binding site 2 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Barium in the PDB 1wro. 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: Gly89, A: Glu90, B: Glu90, C: His84, C: Gly89, C: Glu90, A: Ba4006, B: Ba4005, conact list: Atom Atom Distance (A) Ba O A:Gly89 3.89 Ba C A:Gly89 4.95 Ba OE1 A:Glu90 4.75 Ba OE2 A:Glu90 2.71 Ba CD A:Glu90 3.95 Ba CG A:Glu90 4.84 Ba OE2 B:Glu90 4.89 Ba NE2 C:His84 4.73 Ba O C:Gly89 3.00 Ba C C:Gly89 4.09 Ba CA C:Gly89 4.77 Ba OE2 C:Glu90 4.61 Ba BA A:Ba4006 3.38 Ba BA B:Ba4005 3.66 interactive model: Barium binding site 3 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Barium in the PDB 1wro. 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: Gly89, A: Glu90, B: Gly89, B: Glu90, A: Ba4004, B: Ba4005, conact list: Atom Atom Distance (A) Ba O A:Gly89 2.85 Ba C A:Gly89 3.98 Ba CA A:Gly89 4.78 Ba N A:Glu90 4.90 Ba OE2 A:Glu90 4.29 Ba CA A:Glu90 4.96 Ba O B:Gly89 4.06 Ba OE1 B:Glu90 4.55 Ba OE2 B:Glu90 2.77 Ba CD B:Glu90 3.89 Ba CG B:Glu90 4.87 Ba BA A:Ba4004 3.38 Ba BA B:Ba4005 3.39 interactive model: Barium binding site 4 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Barium in the PDB 1wro. 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: Tyr69, B: His73, B: His77, C: Arg88, C: His138, C: His3001, B: Hoh4006, conact list: Atom Atom Distance (A) Ba OH B:Tyr69 4.64 Ba NE2 B:His73 2.60 Ba ND1 B:His73 4.53 Ba CD2 B:His73 3.27 Ba CE1 B:His73 3.59 Ba CG B:His73 4.41 Ba NE2 B:His77 2.50 Ba ND1 B:His77 4.61 Ba CD2 B:His77 3.42 Ba CE1 B:His77 3.50 Ba CG B:His77 4.60 Ba NH1 C:Arg88 4.20 Ba NE2 C:His138 2.60 Ba ND1 C:His138 4.73 Ba CD2 C:His138 3.35 Ba CE1 C:His138 3.70 Ba CG C:His138 4.59 Ba O C:His3001 2.70 Ba N C:His3001 2.54 Ba CB C:His3001 4.76 Ba C C:His3001 3.43 Ba CA C:His3001 3.36 Ba OXT C:His3001 4.63 Ba O B:Hoh4006 2.55 interactive model: Barium binding site 5 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Barium in the PDB 1wro. 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: His84, B: Gly89, B: Glu90, C: Gly89, C: Glu90, A: Ba4004, A: Ba4006, B: Hoh4019, conact list: Atom Atom Distance (A) Ba NE2 B:His84 4.91 Ba O B:Gly89 2.80 Ba C B:Gly89 3.92 Ba CA B:Gly89 4.68 Ba N B:Glu90 4.85 Ba OE2 B:Glu90 3.67 Ba CD B:Glu90 4.79 Ba CA B:Glu90 4.87 Ba O C:Gly89 4.10 Ba OE1 C:Glu90 4.47 Ba OE2 C:Glu90 2.74 Ba CD C:Glu90 3.92 Ba BA A:Ba4004 3.66 Ba BA A:Ba4006 3.39 Ba O B:Hoh4019 4.62 interactive model: Barium binding site 6 out of 6 in 1wro Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Barium in the PDB 1wro. 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: Arg88, A: His138, C: Tyr69, C: His73, C: His77, A: His1001, C: Hoh4002, conact list: Atom Atom Distance (A) Ba NH1 A:Arg88 4.30 Ba NE2 A:His138 2.60 Ba ND1 A:His138 4.73 Ba CD2 A:His138 3.38 Ba CE1 A:His138 3.69 Ba CG A:His138 4.62 Ba OH C:Tyr69 4.63 Ba NE2 C:His73 2.93 Ba CD2 C:His73 3.25 Ba CE1 C:His73 4.19 Ba CG C:His73 4.59 Ba NE2 C:His77 2.64 Ba ND1 C:His77 4.63 Ba CD2 C:His77 3.74 Ba CE1 C:His77 3.42 Ba CG C:His77 4.81 Ba O A:His1001 2.59 Ba N A:His1001 2.61 Ba CB A:His1001 4.63 Ba C A:His1001 3.24 Ba CA A:His1001 3.14 Ba OXT A:His1001 4.45 Ba O C:Hoh4002 2.63 interactive model: