Manganese in the structure of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) (pdb 2j18)

The binding sites of Manganese atom in the structure of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) (pdb code 2j18). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2j18 structure was solved by T.BEITLICH, K.KUHNEL, C.SCHULZE-BRIESE, R.L.SHOEMAN, 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) 57.730 b (A) 150.460 c (A) 100.750 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.4 Rfree (%) 20.6 Manganese Binding Sites: Manganese binding site 1 out of 1 in 2j18 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2j18. 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: Hoh2059, A: Hoh2162, A: Hoh2333, A: Hoh2334, conact list: Atom Atom Distance (A) Mn OE1 A:Glu104 4.16 Mn CB A:Glu104 4.79 Mn OE2 A:Glu104 1.98 Mn CD A:Glu104 3.06 Mn C A:Glu104 4.58 Mn CG A:Glu104 3.58 Mn CA A:Glu104 4.83 Mn O A:His105 1.98 Mn N A:His105 3.55 Mn CB A:His105 4.97 Mn ND1 A:His105 4.43 Mn C A:His105 3.19 Mn CE1 A:His105 4.82 Mn CG A:His105 4.70 Mn CA A:His105 3.98 Mn O A:Asp106 4.72 Mn N A:Asp106 4.28 Mn C A:Asp106 4.67 Mn CA A:Asp106 4.57 Mn N A:Ser108 4.41 Mn CB A:Ser108 3.29 Mn OG A:Ser108 2.00 Mn CA A:Ser108 4.38 Mn CB A:Arg111 4.63 Mn O A:Lys112 4.78 Mn OD1 A:Asp113 4.60 Mn O A:Asn127 4.46 Mn CBA A:Hem1300 4.44 Mn CGA A:Hem1300 3.09 Mn CAA A:Hem1300 4.97 Mn O2A A:Hem1300 3.54 Mn O1A A:Hem1300 1.98 Mn O A:Hoh2059 4.17 Mn O A:Hoh2162 4.12 Mn O A:Hoh2333 2.34 Mn O A:Hoh2334 2.38 interactive model: