Manganese in the structure of Iron-Catalyzed Oxidation Intermediates Captured in A Dna Repair Dioxygenase (pdb 3o1r)

The binding sites of Manganese atom in the structure of Iron-Catalyzed Oxidation Intermediates Captured in A Dna Repair Dioxygenase (pdb code 3o1r). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 3o1r structure was solved by C.YI, G.JIA, G.HOU, Q.DAI, W.ZHANG, G.ZHENG, X.JIAN, C.-G.YANG, Q.CUI, C.HE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.8 Space group P1211 a (A) 41.465 b (A) 75.830 c (A) 51.976 alpha (°) 90.00 beta (°) 108.24 gamma (°) 90.00 Rfactor (%) 16.2 Rfree (%) 22 Manganese Binding Sites: Manganese binding site 1 out of 1 in 3o1r Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 3o1r. 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: Leu128, A: His131, A: Asp133, A: Trp178, A: His187, A: Arg210, B: Mdk8, A: Akg217, A: Hoh222, A: Hoh283, conact list: Atom Atom Distance (A) Mn CD2 A:Leu128 4.91 Mn NE2 A:His131 2.17 Mn ND1 A:His131 4.18 Mn CD2 A:His131 3.11 Mn CE1 A:His131 3.10 Mn CG A:His131 4.23 Mn N A:Asp133 4.88 Mn CB A:Asp133 4.55 Mn OD2 A:Asp133 3.40 Mn OD1 A:Asp133 2.23 Mn CG A:Asp133 3.16 Mn CA A:Asp133 4.99 Mn CZ2 A:Trp178 4.60 Mn NE2 A:His187 2.14 Mn ND1 A:His187 4.16 Mn CD2 A:His187 3.19 Mn CE1 A:His187 3.02 Mn CG A:His187 4.28 Mn NH2 A:Arg210 4.02 Mn C3 B:Mdk8 4.97 Mn C21 B:Mdk8 4.74 Mn O5 A:Akg217 2.19 Mn O2 A:Akg217 2.06 Mn C4 A:Akg217 4.84 Mn C1 A:Akg217 2.79 Mn O1 A:Akg217 4.02 Mn C3 A:Akg217 4.29 Mn C2 A:Akg217 2.82 Mn O A:Hoh222 2.35 Mn O A:Hoh283 4.24 interactive model: