Manganese in the structure of H145E Mutant of Mycobacterium Tuberculosis Iron-Superoxide Dismutase. (pdb 1gn4)

The binding sites of Manganese atom in the structure of H145E Mutant of Mycobacterium Tuberculosis Iron-Superoxide Dismutase. (pdb code 1gn4). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1gn4 structure was solved by K.A.BUNTING, J.B.COOPER, M.O.BADASSO, I.J.TICKLE, M.NEWTON, S.P.WOOD, Y.ZHANG, D.B.YOUNG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.5 Space group P212121 a (A) 107.660 b (A) 102.860 c (A) 73.940 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Manganese Binding Sites: Manganese binding site 1 out of 4 in 1gn4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1gn4. 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: His28, A: His76, A: Trp125, A: Glu145, A: Asp160, A: Trp162, A: His164, A: Hoh2070, conact list: Atom Atom Distance (A) Mn NE2 A:His28 2.33 Mn ND1 A:His28 4.41 Mn CD2 A:His28 3.33 Mn CE1 A:His28 3.27 Mn CG A:His28 4.48 Mn NE2 A:His76 2.35 Mn ND1 A:His76 4.36 Mn CD2 A:His76 3.40 Mn CE1 A:His76 3.21 Mn CG A:His76 4.48 Mn CZ2 A:Trp125 4.53 Mn OE2 A:Glu145 4.70 Mn CB A:Asp160 4.41 Mn OD2 A:Asp160 2.02 Mn OD1 A:Asp160 3.61 Mn CG A:Asp160 3.10 Mn CB A:Trp162 4.38 Mn CG A:Trp162 4.65 Mn NE2 A:His164 2.17 Mn ND1 A:His164 4.29 Mn CD2 A:His164 3.19 Mn CE1 A:His164 3.15 Mn CG A:His164 4.35 Mn O A:Hoh2070 2.21 interactive model: Manganese binding site 2 out of 4 in 1gn4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1gn4. 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: His28, B: His76, B: Trp125, B: Glu145, B: Asp160, B: Trp162, B: His164, B: Ala165, B: Hoh2081, conact list: Atom Atom Distance (A) Mn NE2 B:His28 2.25 Mn ND1 B:His28 4.28 Mn CD2 B:His28 3.33 Mn CE1 B:His28 3.11 Mn CG B:His28 4.41 Mn NE2 B:His76 2.39 Mn ND1 B:His76 4.39 Mn CD2 B:His76 3.47 Mn CE1 B:His76 3.22 Mn CG B:His76 4.54 Mn CZ2 B:Trp125 4.63 Mn OE2 B:Glu145 4.70 Mn CB B:Asp160 4.32 Mn OD2 B:Asp160 1.99 Mn OD1 B:Asp160 3.25 Mn CG B:Asp160 3.02 Mn CB B:Trp162 4.47 Mn CG B:Trp162 4.66 Mn NE2 B:His164 2.14 Mn ND1 B:His164 4.27 Mn CD2 B:His164 3.03 Mn CE1 B:His164 3.21 Mn CG B:His164 4.23 Mn CB B:Ala165 4.75 Mn O B:Hoh2081 2.01 interactive model: Manganese binding site 3 out of 4 in 1gn4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1gn4. 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: His28, C: His76, C: Trp125, C: Glu145, C: Asp160, C: Trp162, C: His164, C: Ala165, C: Hoh2069, conact list: Atom Atom Distance (A) Mn NE2 C:His28 2.31 Mn ND1 C:His28 4.38 Mn CD2 C:His28 3.37 Mn CE1 C:His28 3.21 Mn CG C:His28 4.48 Mn NE2 C:His76 2.14 Mn ND1 C:His76 4.17 Mn CD2 C:His76 3.17 Mn CE1 C:His76 3.03 Mn CG C:His76 4.27 Mn CZ2 C:Trp125 4.48 Mn CH2 C:Trp125 4.96 Mn OE2 C:Glu145 4.71 Mn CB C:Asp160 4.34 Mn OD2 C:Asp160 1.98 Mn OD1 C:Asp160 3.60 Mn CG C:Asp160 3.09 Mn CB C:Trp162 4.56 Mn CG C:Trp162 4.77 Mn NE2 C:His164 2.35 Mn ND1 C:His164 4.37 Mn CD2 C:His164 3.43 Mn CE1 C:His164 3.18 Mn CG C:His164 4.52 Mn CB C:Ala165 4.92 Mn O C:Hoh2069 1.86 interactive model: Manganese binding site 4 out of 4 in 1gn4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1gn4. 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: His28, D: His76, D: Trp125, D: Glu145, D: Asp160, D: Trp162, D: His164, D: Ala165, D: Hoh2068, conact list: Atom Atom Distance (A) Mn NE2 D:His28 2.55 Mn ND1 D:His28 4.60 Mn CD2 D:His28 3.57 Mn CE1 D:His28 3.44 Mn CG D:His28 4.70 Mn NE2 D:His76 2.18 Mn ND1 D:His76 4.27 Mn CD2 D:His76 3.14 Mn CE1 D:His76 3.17 Mn CG D:His76 4.29 Mn CZ2 D:Trp125 4.44 Mn CH2 D:Trp125 4.89 Mn OE2 D:Glu145 4.78 Mn CB D:Asp160 4.34 Mn OD2 D:Asp160 2.03 Mn OD1 D:Asp160 3.37 Mn CG D:Asp160 3.07 Mn CB D:Trp162 4.65 Mn CG D:Trp162 4.70 Mn NE2 D:His164 2.37 Mn ND1 D:His164 4.41 Mn CD2 D:His164 3.49 Mn CE1 D:His164 3.21 Mn CG D:His164 4.57 Mn CB D:Ala165 4.99 Mn O D:Hoh2068 2.09 interactive model: