Manganese in the structure of Maganese Superoxide Dismutase From Thermus Thermophilus (pdb 3mds)

The binding sites of Manganese atom in the structure of Maganese Superoxide Dismutase From Thermus Thermophilus (pdb code 3mds). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 3mds structure was solved by M.L.LUDWIG, A.L.METZGER, K.A.PATTRIDGE, W.C.STALLINGS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.8 Space group P41212 a (A) 146.600 b (A) 146.600 c (A) 55.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Manganese Binding Sites: Manganese binding site 1 out of 2 in 3mds Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 3mds. 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: Trp132, A: Gln151, A: Asp166, A: Trp168, A: His170, A: Ala171, A: Hoh205, conact list: Atom Atom Distance (A) Mn NE2 A:His28 2.14 Mn ND1 A:His28 4.22 Mn CD2 A:His28 3.14 Mn CE1 A:His28 3.08 Mn CG A:His28 4.28 Mn NE2 A:His83 2.11 Mn ND1 A:His83 4.21 Mn CD2 A:His83 3.13 Mn CE1 A:His83 3.07 Mn CG A:His83 4.27 Mn CZ2 A:Trp132 4.26 Mn CE2 A:Trp132 4.99 Mn CH2 A:Trp132 4.99 Mn NE2 A:Gln151 4.64 Mn CB A:Asp166 4.27 Mn OD2 A:Asp166 1.80 Mn OD1 A:Asp166 3.40 Mn CG A:Asp166 2.97 Mn CB A:Trp168 4.61 Mn CG A:Trp168 4.77 Mn NE2 A:His170 2.15 Mn ND1 A:His170 4.26 Mn CD2 A:His170 3.12 Mn CE1 A:His170 3.15 Mn CG A:His170 4.28 Mn CB A:Ala171 4.95 Mn O A:Hoh205 2.07 interactive model: Manganese binding site 2 out of 2 in 3mds Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 3mds. 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: Trp132, B: Gln151, B: Asp166, B: Trp168, B: His170, B: Ala171, B: Hoh205, conact list: Atom Atom Distance (A) Mn NE2 B:His28 2.14 Mn ND1 B:His28 4.21 Mn CD2 B:His28 3.11 Mn CE1 B:His28 3.07 Mn CG B:His28 4.26 Mn NE2 B:His83 2.08 Mn ND1 B:His83 4.20 Mn CD2 B:His83 3.14 Mn CE1 B:His83 3.03 Mn CG B:His83 4.27 Mn CZ2 B:Trp132 4.23 Mn CE2 B:Trp132 4.96 Mn CH2 B:Trp132 4.95 Mn NE2 B:Gln151 4.55 Mn CB B:Asp166 4.24 Mn OD2 B:Asp166 1.78 Mn OD1 B:Asp166 3.39 Mn CG B:Asp166 2.92 Mn CB B:Trp168 4.65 Mn CG B:Trp168 4.80 Mn NE2 B:His170 2.18 Mn ND1 B:His170 4.35 Mn CD2 B:His170 3.17 Mn CE1 B:His170 3.21 Mn CG B:His170 4.35 Mn CB B:Ala171 4.99 Mn O B:Hoh205 2.09 interactive model: