Manganese in the structure of Crystal Structure Analysis of the E. Coli Manganese Superoxide Dismutase Q146L Mutant (pdb 1en6)

The binding sites of Manganese atom in the structure of Crystal Structure Analysis of the E. Coli Manganese Superoxide Dismutase Q146L Mutant (pdb code 1en6). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1en6 structure was solved by R.A.EDWARDS, M.M.WHITTAKER, E.N.BAKER, J.W.WHITTAKER, G.B.JAMESON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-2.0 Space group C2221 a (A) 101.698 b (A) 109.297 c (A) 181.722 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.9 Rfree (%) 20.7 Manganese Binding Sites: Manganese binding site 1 out of 4 in 1en6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1en6. 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: His26, A: Tyr34, A: His81, A: Trp128, A: Asp167, A: Trp169, A: His171, A: Ala172, A: Hoh600, conact list: Atom Atom Distance (A) Mn NE2 A:His26 2.23 Mn ND1 A:His26 4.31 Mn CD2 A:His26 3.22 Mn CE1 A:His26 3.19 Mn CG A:His26 4.36 Mn OH A:Tyr34 4.89 Mn NE2 A:His81 2.24 Mn ND1 A:His81 4.33 Mn CD2 A:His81 3.21 Mn CE1 A:His81 3.21 Mn CG A:His81 4.36 Mn CZ3 A:Trp128 4.49 Mn CZ2 A:Trp128 4.37 Mn CH2 A:Trp128 4.92 Mn CB A:Asp167 4.33 Mn OD2 A:Asp167 2.00 Mn OD1 A:Asp167 3.61 Mn CG A:Asp167 3.11 Mn CB A:Trp169 4.68 Mn CG A:Trp169 4.84 Mn NE2 A:His171 2.24 Mn ND1 A:His171 4.34 Mn CD2 A:His171 3.20 Mn CE1 A:His171 3.23 Mn CG A:His171 4.36 Mn CB A:Ala172 4.92 Mn O A:Hoh600 2.27 interactive model: Manganese binding site 2 out of 4 in 1en6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1en6. 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: His26, B: Tyr34, B: His81, B: Trp128, B: Asp167, B: Trp169, B: His171, B: Ala172, B: Hoh591, conact list: Atom Atom Distance (A) Mn NE2 B:His26 2.25 Mn ND1 B:His26 4.30 Mn CD2 B:His26 3.25 Mn CE1 B:His26 3.17 Mn CG B:His26 4.37 Mn OH B:Tyr34 4.92 Mn NE2 B:His81 2.21 Mn ND1 B:His81 4.27 Mn CD2 B:His81 3.21 Mn CE1 B:His81 3.15 Mn CG B:His81 4.34 Mn CZ3 B:Trp128 4.18 Mn CZ2 B:Trp128 4.41 Mn CH2 B:Trp128 4.20 Mn CB B:Asp167 4.30 Mn OD2 B:Asp167 1.95 Mn OD1 B:Asp167 3.53 Mn CG B:Asp167 3.05 Mn CB B:Trp169 4.62 Mn CG B:Trp169 4.78 Mn NE2 B:His171 2.24 Mn ND1 B:His171 4.33 Mn CD2 B:His171 3.20 Mn CE1 B:His171 3.22 Mn CG B:His171 4.36 Mn CB B:Ala172 4.92 Mn O B:Hoh591 2.31 interactive model: Manganese binding site 3 out of 4 in 1en6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1en6. 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: C: His26, C: Tyr34, C: His81, C: Trp128, C: Asp167, C: Trp169, C: His171, C: Ala172, C: Hoh577, C: Hoh586, conact list: Atom Atom Distance (A) Mn NE2 C:His26 2.23 Mn ND1 C:His26 4.29 Mn CD2 C:His26 3.23 Mn CE1 C:His26 3.16 Mn CG C:His26 4.36 Mn OH C:Tyr34 4.99 Mn NE2 C:His81 2.24 Mn ND1 C:His81 4.31 Mn CD2 C:His81 3.24 Mn CE1 C:His81 3.18 Mn CG C:His81 4.37 Mn CZ3 C:Trp128 4.60 Mn CZ2 C:Trp128 4.28 Mn CH2 C:Trp128 4.96 Mn CB C:Asp167 4.33 Mn OD2 C:Asp167 1.99 Mn OD1 C:Asp167 3.53 Mn CG C:Asp167 3.08 Mn CB C:Trp169 4.62 Mn CG C:Trp169 4.78 Mn NE2 C:His171 2.17 Mn ND1 C:His171 4.21 Mn CD2 C:His171 3.24 Mn CE1 C:His171 3.05 Mn CG C:His171 4.33 Mn CB C:Ala172 4.92 Mn O C:Hoh577 4.13 Mn O C:Hoh586 2.30 interactive model: Manganese binding site 4 out of 4 in 1en6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1en6. 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: D: His26, D: Tyr34, D: His81, D: Trp128, D: Asp167, D: Trp169, D: His171, D: Ala172, D: Hoh577, conact list: Atom Atom Distance (A) Mn NE2 D:His26 2.26 Mn ND1 D:His26 4.33 Mn CD2 D:His26 3.25 Mn CE1 D:His26 3.20 Mn CG D:His26 4.38 Mn OH D:Tyr34 4.91 Mn NE2 D:His81 2.22 Mn ND1 D:His81 4.28 Mn CD2 D:His81 3.19 Mn CE1 D:His81 3.18 Mn CG D:His81 4.32 Mn CZ3 D:Trp128 4.40 Mn CZ2 D:Trp128 4.32 Mn CH2 D:Trp128 5.00 Mn CH2 D:Trp128 4.80 Mn CB D:Asp167 4.37 Mn OD2 D:Asp167 2.02 Mn OD1 D:Asp167 3.57 Mn CG D:Asp167 3.11 Mn CB D:Trp169 4.68 Mn CG D:Trp169 4.85 Mn NE2 D:His171 2.17 Mn ND1 D:His171 4.23 Mn CD2 D:His171 3.22 Mn CE1 D:His171 3.08 Mn CG D:His171 4.33 Mn CB D:Ala172 4.91 Mn O D:Hoh577 2.31 interactive model: