Manganese in the structure of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex With Glycerol (pdb 2wdc)

The binding sites of Manganese atom in the structure of Termus Thermophilus Sulfate Thiohydrolase Soxb in Complex With Glycerol (pdb code 2wdc). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2wdc structure was solved by V.SAUVE, P.ROVERSI, K.J.LEATH, E.F.GARMAN, R.ANTROBUS, S.M.LEA, B.C.BERKS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 57.3-1.5 Space group P212121 a (A) 71.345 b (A) 86.456 c (A) 95.974 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.5 Rfree (%) 19.3 Manganese Binding Sites: Manganese binding site 1 out of 2 in 2wdc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2wdc. 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: Asp47, A: His49, A: Asp143, A: Trp175, A: His274, A: His297, A: His299, A: Trp417, A: Gol1577, A: Gol1579, A: Mn1591, A: Hoh2561, conact list: Atom Atom Distance (A) Mn CB A:Asp47 3.60 Mn OD2 A:Asp47 4.23 Mn OD1 A:Asp47 2.07 Mn CG A:Asp47 3.13 Mn CA A:Asp47 4.36 Mn NE2 A:His49 2.22 Mn ND1 A:His49 4.28 Mn CD2 A:His49 3.26 Mn CE1 A:His49 3.13 Mn CG A:His49 4.37 Mn CB A:Asp143 3.42 Mn OD2 A:Asp143 2.16 Mn OD1 A:Asp143 4.30 Mn CG A:Asp143 3.13 Mn CA A:Asp143 4.94 Mn CD1 A:Trp175 4.78 Mn NE2 A:His274 4.46 Mn CE1 A:His274 4.54 Mn O A:His297 4.13 Mn C A:His297 4.71 Mn CA A:His297 4.59 Mn NE2 A:His299 2.24 Mn ND1 A:His299 4.33 Mn CD2 A:His299 3.23 Mn CE1 A:His299 3.20 Mn CG A:His299 4.38 Mn CD1 A:Trp417 4.86 Mn O2 A:Gol1577 2.37 Mn C1 A:Gol1577 4.54 Mn C3 A:Gol1577 3.84 Mn C2 A:Gol1577 3.23 Mn O2 A:Gol1579 4.62 Mn C1 A:Gol1579 4.31 Mn C3 A:Gol1579 2.24 Mn O3 A:Gol1579 2.14 Mn C2 A:Gol1579 3.69 Mn MN A:Mn1591 3.58 Mn O A:Hoh2561 2.13 interactive model: Manganese binding site 2 out of 2 in 2wdc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 2wdc. 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: Asp47, A: Asp143, A: His174, A: Trp175, A: His274, A: His297, A: Gol1577, A: Gol1579, A: Mn1590, A: Hoh2561, conact list: Atom Atom Distance (A) Mn OD1 A:Asp47 3.96 Mn CB A:Asp143 4.47 Mn OD2 A:Asp143 2.41 Mn OD1 A:Asp143 3.42 Mn CG A:Asp143 3.17 Mn NE2 A:His174 4.53 Mn CB A:His174 3.72 Mn ND1 A:His174 2.47 Mn CD2 A:His174 4.59 Mn CE1 A:His174 3.39 Mn CG A:His174 3.46 Mn CD1 A:Trp175 3.95 Mn NE1 A:Trp175 4.34 Mn NE2 A:His274 2.25 Mn ND1 A:His274 4.38 Mn CD2 A:His274 3.09 Mn CE1 A:His274 3.33 Mn CG A:His274 4.30 Mn O A:His297 4.18 Mn NE2 A:His297 4.53 Mn N A:His297 4.65 Mn CB A:His297 3.83 Mn ND1 A:His297 2.48 Mn CD2 A:His297 4.63 Mn C A:His297 4.46 Mn CE1 A:His297 3.35 Mn CG A:His297 3.53 Mn CA A:His297 3.72 Mn O2 A:Gol1577 4.08 Mn C3 A:Gol1577 3.11 Mn O3 A:Gol1577 4.10 Mn C2 A:Gol1577 3.87 Mn C1 A:Gol1579 3.29 Mn O1 A:Gol1579 4.33 Mn C3 A:Gol1579 3.68 Mn O3 A:Gol1579 2.64 Mn C2 A:Gol1579 4.08 Mn MN A:Mn1590 3.58 Mn O A:Hoh2561 2.35 interactive model: