Manganese in the structure of Structure of Chloroperoxidase Compound 0 (pdb 2j5m)

The binding sites of Manganese atom in the structure of Structure of Chloroperoxidase Compound 0 (pdb code 2j5m). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2j5m structure was solved by K.KUHNEL, E.DERAT, J.TERNER, S.SHAIK, I.SCHLICHTING, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.8-1.8 Space group C2221 a (A) 59.010 b (A) 150.420 c (A) 99.590 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.7 Rfree (%) 21 Manganese Binding Sites: Manganese binding site 1 out of 1 in 2j5m Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2j5m. 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: Hem1300, A: Hoh2069, A: Hoh2173, A: Hoh2330, A: Hoh2331, conact list: Atom Atom Distance (A) Mn OE1 A:Glu104 4.03 Mn CB A:Glu104 4.79 Mn OE2 A:Glu104 1.91 Mn CD A:Glu104 3.00 Mn C A:Glu104 4.54 Mn CG A:Glu104 3.61 Mn CA A:Glu104 4.82 Mn O A:His105 1.92 Mn N A:His105 3.54 Mn CB A:His105 4.90 Mn ND1 A:His105 4.43 Mn C A:His105 3.13 Mn CE1 A:His105 4.82 Mn CG A:His105 4.64 Mn CA A:His105 3.93 Mn O A:Asp106 4.71 Mn N A:Asp106 4.19 Mn C A:Asp106 4.63 Mn CA A:Asp106 4.49 Mn N A:Ser108 4.35 Mn CB A:Ser108 3.27 Mn OG A:Ser108 1.92 Mn CA A:Ser108 4.32 Mn CB A:Arg111 4.66 Mn O A:Lys112 4.85 Mn OD1 A:Asp113 4.62 Mn O A:Asn127 4.49 Mn CBA A:Hem1300 4.35 Mn CGA A:Hem1300 3.02 Mn CAA A:Hem1300 4.98 Mn O2A A:Hem1300 3.45 Mn O1A A:Hem1300 1.93 Mn O A:Hoh2069 4.15 Mn O A:Hoh2173 4.15 Mn O A:Hoh2330 2.34 Mn O A:Hoh2331 2.38 interactive model: