Manganese in the structure of Crystal Structure of the Tyrosine Phosphatase CPS4B From Steptococcus Pneumoniae TIGR4. (pdb 2wjd)

The binding sites of Manganese atom in the structure of Crystal Structure of the Tyrosine Phosphatase CPS4B From Steptococcus Pneumoniae TIGR4. (pdb code 2wjd). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2wjd structure was solved by G.HAGELUEKEN, H.HUANG, J.H.NAISMITH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.1-2.8 Space group P43212 a (A) 88.850 b (A) 88.850 c (A) 92.310 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.31 Rfree (%) 23.19 Manganese Binding Sites: Manganese binding site 1 out of 3 in 2wjd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2wjd. 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: His5, A: His42, A: Glu80, A: Glu108, A: His136, A: Arg139, A: Asp199, A: Mn1250, A: Hoh2036, A: Hoh2072, A: Hoh2073, conact list: Atom Atom Distance (A) Mn NE2 A:His5 4.49 Mn CE1 A:His5 4.43 Mn NE2 A:His42 4.59 Mn ND1 A:His42 4.74 Mn CE1 A:His42 3.78 Mn OE1 A:Glu80 2.40 Mn OE2 A:Glu80 3.40 Mn CD A:Glu80 3.23 Mn CG A:Glu80 4.60 Mn OE1 A:Glu108 3.87 Mn CB A:Glu108 4.66 Mn OE2 A:Glu108 2.30 Mn CD A:Glu108 3.11 Mn CG A:Glu108 3.84 Mn NE2 A:His136 2.38 Mn ND1 A:His136 4.44 Mn CD2 A:His136 3.39 Mn CE1 A:His136 3.30 Mn CG A:His136 4.52 Mn NH2 A:Arg139 4.80 Mn OD2 A:Asp199 4.02 Mn OD1 A:Asp199 4.77 Mn CG A:Asp199 4.77 Mn MN A:Mn1250 3.45 Mn O A:Hoh2036 3.08 Mn O A:Hoh2072 2.32 Mn O A:Hoh2073 4.09 interactive model: Manganese binding site 2 out of 3 in 2wjd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 2wjd. 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: His5, A: His7, A: Thr40, A: His42, A: Glu80, A: His136, A: Asp199, A: His201, A: Mn1249, A: Mn1253, A: Hoh2072, A: Hoh2073, conact list: Atom Atom Distance (A) Mn NE2 A:His5 2.07 Mn ND1 A:His5 4.15 Mn CD2 A:His5 3.07 Mn CE1 A:His5 3.04 Mn CG A:His5 4.20 Mn NE2 A:His7 2.15 Mn ND1 A:His7 4.28 Mn CD2 A:His7 3.03 Mn CE1 A:His7 3.22 Mn CG A:His7 4.23 Mn O A:Thr40 4.88 Mn NE2 A:His42 4.08 Mn ND1 A:His42 4.75 Mn CE1 A:His42 3.88 Mn OE1 A:Glu80 3.29 Mn CB A:Glu80 4.53 Mn OE2 A:Glu80 2.19 Mn CD A:Glu80 3.00 Mn CG A:Glu80 4.29 Mn NE2 A:His136 4.83 Mn CD2 A:His136 4.97 Mn CB A:Asp199 4.28 Mn OD2 A:Asp199 3.35 Mn OD1 A:Asp199 2.28 Mn CG A:Asp199 3.05 Mn CA A:Asp199 4.60 Mn NE2 A:His201 4.48 Mn CE1 A:His201 4.13 Mn MN A:Mn1249 3.45 Mn MN A:Mn1253 4.90 Mn O A:Hoh2072 2.07 Mn O A:Hoh2073 4.74 interactive model: Manganese binding site 3 out of 3 in 2wjd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 2wjd. 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: His7, A: Asp14, A: His42, A: Phe48, A: His201, A: Arg206, A: Mn1250, A: Hoh2064, A: Hoh2072, A: Hoh2073, conact list: Atom Atom Distance (A) Mn NE2 A:His7 4.20 Mn ND1 A:His7 4.37 Mn CD2 A:His7 4.47 Mn CE1 A:His7 4.15 Mn CG A:His7 4.56 Mn CB A:Asp14 4.24 Mn OD2 A:Asp14 2.31 Mn OD1 A:Asp14 2.48 Mn CG A:Asp14 2.72 Mn CA A:Asp14 5.00 Mn NE2 A:His42 2.28 Mn ND1 A:His42 4.39 Mn CD2 A:His42 2.95 Mn CE1 A:His42 3.43 Mn CG A:His42 4.20 Mn CZ A:Phe48 4.64 Mn CE1 A:Phe48 4.73 Mn NE2 A:His201 2.19 Mn ND1 A:His201 4.23 Mn CD2 A:His201 2.98 Mn CE1 A:His201 3.23 Mn CG A:His201 4.15 Mn CZ A:Arg206 4.85 Mn NH2 A:Arg206 3.66 Mn MN A:Mn1250 4.90 Mn O A:Hoh2064 3.89 Mn O A:Hoh2072 3.89 Mn O A:Hoh2073 2.17 interactive model: