Manganese in the structure of Crystal Structure of Four-Helix Bundle Model (pdb 1jmb)

The binding sites of Manganese atom in the structure of Crystal Structure of Four-Helix Bundle Model (pdb code 1jmb). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1jmb structure was solved by L.DI COSTANZO, S.GEREMIA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.2 Space group C2221 a (A) 37.121 b (A) 112.451 c (A) 79.877 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.7 Rfree (%) 31.8 Manganese Binding Sites: Manganese binding site 1 out of 3 in 1jmb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1jmb. 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: Glu10, A: Glu36, A: His39, A: Dms302, conact list: Atom Atom Distance (A) Mn OE1 A:Glu10 2.22 Mn CB A:Glu10 4.91 Mn OE2 A:Glu10 2.30 Mn CD A:Glu10 2.56 Mn CG A:Glu10 4.08 Mn N A:Glu36 4.75 Mn OE1 A:Glu36 2.05 Mn CB A:Glu36 4.55 Mn OE2 A:Glu36 3.43 Mn CD A:Glu36 3.02 Mn CG A:Glu36 4.30 Mn CA A:Glu36 4.21 Mn NE2 A:His39 4.32 Mn CB A:His39 3.49 Mn ND1 A:His39 2.22 Mn CD2 A:His39 4.33 Mn CE1 A:His39 3.20 Mn CG A:His39 3.19 Mn CA A:His39 5.00 Mn S A:Dms302 3.70 Mn O A:Dms302 2.36 Mn C2 A:Dms302 3.72 interactive model: Manganese binding site 2 out of 3 in 1jmb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1jmb. 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: Glu10, B: Glu36, B: His39, C: Glu10, C: Tyr17, C: Ile32, C: Glu36, C: His39, B: Dms301, C: Mn403, conact list: Atom Atom Distance (A) Mn OE1 B:Glu10 1.92 Mn CB B:Glu10 4.98 Mn OE2 B:Glu10 2.46 Mn CD B:Glu10 2.59 Mn CG B:Glu10 4.11 Mn N B:Glu36 4.98 Mn OE1 B:Glu36 2.21 Mn CB B:Glu36 4.61 Mn OE2 B:Glu36 3.72 Mn CD B:Glu36 3.24 Mn CG B:Glu36 4.49 Mn CA B:Glu36 4.41 Mn NE2 B:His39 4.28 Mn CB B:His39 3.68 Mn ND1 B:His39 2.23 Mn CD2 B:His39 4.37 Mn CE1 B:His39 3.11 Mn CG B:His39 3.29 Mn OE1 C:Glu10 4.96 Mn CE1 C:Tyr17 4.74 Mn OH C:Tyr17 4.83 Mn CG2 C:Ile32 4.51 Mn OE1 C:Glu36 3.44 Mn OE2 C:Glu36 2.03 Mn CD C:Glu36 3.04 Mn CG C:Glu36 4.39 Mn ND1 C:His39 4.75 Mn CE1 C:His39 4.48 Mn S B:Dms301 3.44 Mn S B:Dms301 3.51 Mn O B:Dms301 2.60 Mn O B:Dms301 2.49 Mn C2 B:Dms301 3.84 Mn C1 B:Dms301 4.89 Mn C1 B:Dms301 3.72 Mn MN C:Mn403 3.78 interactive model: Manganese binding site 3 out of 3 in 1jmb Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1jmb. 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: Tyr17, B: Ile32, B: Glu36, C: Glu10, C: Asp35, C: Glu36, C: His39, B: Mn402, B: Dms301, conact list: Atom Atom Distance (A) Mn CE1 B:Tyr17 4.67 Mn OH B:Tyr17 4.44 Mn CG2 B:Ile32 4.32 Mn OE1 B:Glu36 3.27 Mn OE2 B:Glu36 1.97 Mn CD B:Glu36 2.91 Mn CG B:Glu36 4.23 Mn OE1 C:Glu10 2.00 Mn CB C:Glu10 4.90 Mn OE2 C:Glu10 2.44 Mn CD C:Glu10 2.53 Mn CG C:Glu10 4.02 Mn O C:Asp35 4.99 Mn O C:Glu36 4.98 Mn N C:Glu36 4.94 Mn OE1 C:Glu36 2.13 Mn CB C:Glu36 4.52 Mn OE2 C:Glu36 3.69 Mn CD C:Glu36 3.22 Mn CG C:Glu36 4.47 Mn CA C:Glu36 4.20 Mn NE2 C:His39 3.93 Mn CB C:His39 3.56 Mn ND1 C:His39 1.97 Mn CD2 C:His39 4.10 Mn CE1 C:His39 2.78 Mn CG C:His39 3.08 Mn MN B:Mn402 3.78 Mn S B:Dms301 3.55 Mn S B:Dms301 3.78 Mn O B:Dms301 2.73 Mn O B:Dms301 2.61 Mn C2 B:Dms301 4.02 Mn C1 B:Dms301 3.92 interactive model: