Manganese in the structure of Chloroperoxidase Complexed With Cyanide and Dmso (pdb 2ciy)

The binding sites of Manganese atom in the structure of Chloroperoxidase Complexed With Cyanide and Dmso (pdb code 2ciy). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2ciy structure was solved by K.KUHNEL, W.BLANKENFELDT, J.TERNER, I.SCHLICHTING, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.8-1.7 Space group C2221 a (A) 58.210 b (A) 151.030 c (A) 101.110 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.9 Rfree (%) 20.4 Manganese Binding Sites: Manganese binding site 1 out of 1 in 2ciy Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2ciy. 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: Glu104, A: His105, A: Asp106, A: Ser108, A: Arg111, A: Lys112, A: Asp113, A: Asn127, A: Hem396, A: Hoh2067, A: Hoh2189, A: Hoh2367, A: Hoh2368, conact list: Atom Atom Distance (A) Mn OE1 A:Glu104 4.17 Mn CB A:Glu104 4.78 Mn OE2 A:Glu104 1.99 Mn CD A:Glu104 3.06 Mn C A:Glu104 4.59 Mn CG A:Glu104 3.58 Mn CA A:Glu104 4.81 Mn O A:His105 2.00 Mn N A:His105 3.58 Mn ND1 A:His105 4.45 Mn C A:His105 3.23 Mn CE1 A:His105 4.79 Mn CG A:His105 4.72 Mn CA A:His105 4.03 Mn O A:Asp106 4.76 Mn N A:Asp106 4.32 Mn C A:Asp106 4.73 Mn CA A:Asp106 4.60 Mn N A:Ser108 4.43 Mn CB A:Ser108 3.31 Mn OG A:Ser108 2.00 Mn CA A:Ser108 4.39 Mn CB A:Arg111 4.66 Mn O A:Lys112 4.77 Mn OD1 A:Asp113 4.60 Mn O A:Asn127 4.47 Mn CBA A:Hem396 4.46 Mn CGA A:Hem396 3.11 Mn CAA A:Hem396 4.99 Mn O2A A:Hem396 3.56 Mn O1A A:Hem396 2.00 Mn O A:Hoh2067 4.17 Mn O A:Hoh2189 4.11 Mn O A:Hoh2367 2.32 Mn O A:Hoh2368 2.32 interactive model: