Manganese in the structure of Crystal Structure of Soda-2 (BA5696) From Bacillus Anthracis At 1.8A Resolution. (pdb 1xre)

The binding sites of Manganese atom in the structure of Crystal Structure of Soda-2 (BA5696) From Bacillus Anthracis At 1.8A Resolution. (pdb code 1xre). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1xre structure was solved by I.W.BOUCHER, V.M.LEVDIKOV, E.V.BLAGOVA, M.J.FOGG, J.A.BRANNIGAN, A.J.WILKINSON, K.S.WILSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.1-1.8 Space group P1211 a (A) 54.842 b (A) 69.866 c (A) 56.574 alpha (°) 90.00 beta (°) 106.85 gamma (°) 90.00 Rfactor (%) 15.9 Rfree (%) 21.9 Manganese Binding Sites: Manganese binding site 1 out of 2 in 1xre Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1xre. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His28, A: His83, A: Tyr132, A: Gln150, A: Asp165, A: Trp167, A: His169, A: Hoh388, conact list: Atom Atom Distance (A) Mn NE2 A:His28 2.09 Mn ND1 A:His28 4.18 Mn CD2 A:His28 3.11 Mn CE1 A:His28 3.06 Mn CG A:His28 4.23 Mn NE2 A:His83 2.03 Mn ND1 A:His83 4.11 Mn CD2 A:His83 3.02 Mn CE1 A:His83 3.01 Mn CG A:His83 4.16 Mn CZ A:Tyr132 4.83 Mn OH A:Tyr132 3.95 Mn OE1 A:Gln150 4.86 Mn CB A:Asp165 4.30 Mn OD2 A:Asp165 1.92 Mn OD1 A:Asp165 3.49 Mn CG A:Asp165 3.04 Mn CB A:Trp167 4.57 Mn CD1 A:Trp167 4.98 Mn CG A:Trp167 4.69 Mn NE2 A:His169 2.09 Mn ND1 A:His169 4.21 Mn CD2 A:His169 3.07 Mn CE1 A:His169 3.10 Mn CG A:His169 4.23 Mn O A:Hoh388 2.19 interactive model: Manganese binding site 2 out of 2 in 1xre Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1xre. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His28, B: His83, B: Tyr132, B: Gln150, B: Asp165, B: Trp167, B: His169, B: Hoh212, conact list: Atom Atom Distance (A) Mn NE2 B:His28 2.09 Mn ND1 B:His28 4.18 Mn CD2 B:His28 3.12 Mn CE1 B:His28 3.05 Mn CG B:His28 4.24 Mn NE2 B:His83 2.07 Mn ND1 B:His83 4.17 Mn CD2 B:His83 3.00 Mn CE1 B:His83 3.08 Mn CG B:His83 4.15 Mn CZ B:Tyr132 4.88 Mn OH B:Tyr132 4.04 Mn NE2 B:Gln150 4.91 Mn CB B:Asp165 4.31 Mn OD2 B:Asp165 1.92 Mn OD1 B:Asp165 3.45 Mn CG B:Asp165 3.02 Mn CB B:Trp167 4.56 Mn CD1 B:Trp167 4.93 Mn CG B:Trp167 4.70 Mn NE2 B:His169 2.05 Mn ND1 B:His169 4.17 Mn CD2 B:His169 3.04 Mn CE1 B:His169 3.04 Mn CG B:His169 4.19 Mn O B:Hoh212 2.28 interactive model: