Manganese in the structure of Structure of the N-Oxygenase Aurf From Streptomyces Thioluteus (pdb 2jcd)

The binding sites of Manganese atom in the structure of Structure of the N-Oxygenase Aurf From Streptomyces Thioluteus (pdb code 2jcd). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2jcd structure was solved by G.E.ZOCHER, R.WINKLER, C.HERTWECK, G.E.SCHULZ, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-2.1 Space group P212121 a (A) 62.222 b (A) 115.438 c (A) 125.801 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.6 Rfree (%) 24.2 Manganese Binding Sites: Manganese binding site 1 out of 4 in 2jcd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2jcd. 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: Glu101, A: Glu136, A: His139, A: Ile199, A: His223, A: Glu227, A: His230, A: Mn1323, A: Hoh2267, A: Hoh2268, conact list: Atom Atom Distance (A) Mn OE1 A:Glu101 2.07 Mn OE2 A:Glu101 3.18 Mn CD A:Glu101 2.96 Mn CG A:Glu101 4.35 Mn N A:Glu136 4.89 Mn OE1 A:Glu136 3.77 Mn CB A:Glu136 4.63 Mn OE2 A:Glu136 2.12 Mn CD A:Glu136 3.26 Mn CG A:Glu136 4.50 Mn CA A:Glu136 4.33 Mn NE2 A:His139 4.22 Mn CB A:His139 3.59 Mn ND1 A:His139 2.20 Mn CD2 A:His139 4.30 Mn CE1 A:His139 3.10 Mn CG A:His139 3.21 Mn CD1 A:Ile199 4.64 Mn NE2 A:His223 2.31 Mn ND1 A:His223 4.36 Mn CD2 A:His223 3.18 Mn CE1 A:His223 3.30 Mn CG A:His223 4.34 Mn OE1 A:Glu227 4.02 Mn OE2 A:Glu227 2.11 Mn CD A:Glu227 3.16 Mn CG A:Glu227 3.97 Mn ND1 A:His230 4.45 Mn CE1 A:His230 4.35 Mn MN A:Mn1323 3.55 Mn O A:Hoh2267 2.59 Mn O A:Hoh2268 2.87 interactive model: Manganese binding site 2 out of 4 in 2jcd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 2jcd. 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: Glu101, A: Phe109, A: Glu136, A: His139, A: Glu196, A: Ile199, A: Glu227, A: His230, A: Mn1322, A: Hoh2175, A: Hoh2267, A: Hoh2268, conact list: Atom Atom Distance (A) Mn OE1 A:Glu101 4.97 Mn OE2 A:Glu101 4.38 Mn CE2 A:Phe109 4.51 Mn CZ A:Phe109 4.64 Mn OE1 A:Glu136 2.08 Mn OE2 A:Glu136 3.11 Mn CD A:Glu136 2.96 Mn CG A:Glu136 4.39 Mn ND1 A:His139 4.96 Mn OE1 A:Glu196 2.01 Mn CB A:Glu196 4.84 Mn OE2 A:Glu196 2.73 Mn CD A:Glu196 2.72 Mn CG A:Glu196 4.19 Mn CG2 A:Ile199 4.84 Mn OE1 A:Glu227 2.12 Mn CB A:Glu227 4.81 Mn OE2 A:Glu227 2.50 Mn CD A:Glu227 2.62 Mn CG A:Glu227 4.13 Mn CA A:Glu227 4.97 Mn NE2 A:His230 4.18 Mn CB A:His230 3.51 Mn ND1 A:His230 2.10 Mn CD2 A:His230 4.25 Mn CE1 A:His230 3.03 Mn CG A:His230 3.14 Mn MN A:Mn1322 3.55 Mn O A:Hoh2175 4.15 Mn O A:Hoh2267 3.33 Mn O A:Hoh2268 1.75 interactive model: Manganese binding site 3 out of 4 in 2jcd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 2jcd. 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: Glu101, B: Glu136, B: His139, B: His223, B: Glu227, B: His230, B: Mn1321, B: Hoh2117, B: Hoh2163, conact list: Atom Atom Distance (A) Mn OE1 B:Glu101 1.97 Mn OE2 B:Glu101 3.17 Mn CD B:Glu101 2.90 Mn CG B:Glu101 4.30 Mn OE1 B:Glu136 3.86 Mn CB B:Glu136 4.72 Mn OE2 B:Glu136 2.11 Mn CD B:Glu136 3.28 Mn CG B:Glu136 4.51 Mn CA B:Glu136 4.45 Mn NE2 B:His139 4.31 Mn CB B:His139 3.55 Mn ND1 B:His139 2.30 Mn CD2 B:His139 4.35 Mn CE1 B:His139 3.21 Mn CG B:His139 3.24 Mn NE2 B:His223 2.23 Mn ND1 B:His223 4.23 Mn CD2 B:His223 3.21 Mn CE1 B:His223 3.14 Mn CG B:His223 4.30 Mn OE1 B:Glu227 3.97 Mn OE2 B:Glu227 2.08 Mn CD B:Glu227 3.12 Mn CG B:Glu227 3.93 Mn ND1 B:His230 4.63 Mn CE1 B:His230 4.48 Mn MN B:Mn1321 3.66 Mn O B:Hoh2117 4.83 Mn O B:Hoh2163 2.66 interactive model: Manganese binding site 4 out of 4 in 2jcd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 2jcd. 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: Glu101, B: Phe109, B: Glu136, B: Glu196, B: Glu227, B: His230, B: Mn1320, B: Hoh2117, B: Hoh2163, conact list: Atom Atom Distance (A) Mn OE2 B:Glu101 4.37 Mn CE2 B:Phe109 4.59 Mn CZ B:Phe109 4.69 Mn OE1 B:Glu136 2.16 Mn OE2 B:Glu136 3.09 Mn CD B:Glu136 2.99 Mn CG B:Glu136 4.41 Mn OE1 B:Glu196 2.10 Mn CB B:Glu196 4.88 Mn OE2 B:Glu196 2.64 Mn CD B:Glu196 2.69 Mn CG B:Glu196 4.17 Mn CA B:Glu196 5.00 Mn OE1 B:Glu227 2.03 Mn CB B:Glu227 4.82 Mn OE2 B:Glu227 2.45 Mn CD B:Glu227 2.56 Mn CG B:Glu227 4.09 Mn CA B:Glu227 4.97 Mn NE2 B:His230 4.29 Mn CB B:His230 3.63 Mn ND1 B:His230 2.23 Mn CD2 B:His230 4.39 Mn CE1 B:His230 3.13 Mn CG B:His230 3.29 Mn MN B:Mn1320 3.66 Mn O B:Hoh2117 4.46 Mn O B:Hoh2163 2.52 interactive model: