Iron in the structure of Crystal Structure Determination of Sheep Methemoglobin At 2.7 Angstrom Resolution (pdb 2qu0)

The binding sites of Iron atom in the structure of Crystal Structure Determination of Sheep Methemoglobin At 2.7 Angstrom Resolution (pdb code 2qu0). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2qu0 structure was solved by K.NEELAGANDAN, PON.SATHYA MOORTHY, M.BALASUBRAMANIAN, S.SUNDARESAN, M.N.PONNUSWAMY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 14.9-2.7 Space group P212121 a (A) 60.231 b (A) 70.695 c (A) 131.479 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 25.4 Iron Binding Sites: Iron binding site 1 out of 4 in 2qu0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2qu0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His58, A: Val62, A: His87, A: Hem142, A: Hoh147, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.39 Fe CE1 A:His58 4.82 Fe CG2 A:Val62 4.99 Fe NE2 A:His87 2.01 Fe ND1 A:His87 4.11 Fe CD2 A:His87 3.00 Fe CE1 A:His87 3.01 Fe CG A:His87 4.14 Fe C2D A:Hem142 4.34 Fe NC A:Hem142 1.99 Fe CHB A:Hem142 3.35 Fe CHC A:Hem142 3.43 Fe C3D A:Hem142 4.38 Fe NA A:Hem142 2.09 Fe CHA A:Hem142 3.53 Fe C2A A:Hem142 4.37 Fe C1D A:Hem142 3.08 Fe C4A A:Hem142 3.07 Fe C4B A:Hem142 2.99 Fe C3A A:Hem142 4.34 Fe C4C A:Hem142 2.98 Fe C2B A:Hem142 4.17 Fe C1C A:Hem142 3.06 Fe C2C A:Hem142 4.25 Fe ND A:Hem142 2.11 Fe CHD A:Hem142 3.38 Fe C1B A:Hem142 2.95 Fe NB A:Hem142 1.95 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.21 Fe C3B A:Hem142 4.19 Fe C4D A:Hem142 3.16 Fe C1A A:Hem142 3.15 Fe O A:Hoh147 1.97 interactive model: Iron binding site 2 out of 4 in 2qu0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2qu0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His63, B: Val67, B: His92, B: Hem147, B: Hoh151, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.11 Fe CE1 B:His63 4.86 Fe CG2 B:Val67 4.46 Fe NE2 B:His92 1.96 Fe ND1 B:His92 4.00 Fe CD2 B:His92 3.06 Fe CE1 B:His92 2.85 Fe CG B:His92 4.13 Fe C2D B:Hem147 4.30 Fe NC B:Hem147 1.98 Fe CHB B:Hem147 3.43 Fe CHC B:Hem147 3.40 Fe C3D B:Hem147 4.32 Fe NA B:Hem147 2.00 Fe CHA B:Hem147 3.41 Fe C2A B:Hem147 4.21 Fe C1D B:Hem147 3.04 Fe C4A B:Hem147 3.05 Fe C4B B:Hem147 3.04 Fe C3A B:Hem147 4.25 Fe C4C B:Hem147 3.00 Fe C2B B:Hem147 4.29 Fe C1C B:Hem147 3.03 Fe C2C B:Hem147 4.24 Fe ND B:Hem147 2.04 Fe CHD B:Hem147 3.37 Fe C1B B:Hem147 3.08 Fe NB B:Hem147 2.03 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.22 Fe C3B B:Hem147 4.27 Fe C4D B:Hem147 3.08 Fe C1A B:Hem147 3.00 Fe O B:Hoh151 2.09 interactive model: Iron binding site 3 out of 4 in 2qu0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2qu0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: His58, C: His87, C: Hem142, C: Hoh150, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.33 Fe CE1 C:His58 4.68 Fe NE2 C:His87 2.00 Fe ND1 C:His87 3.98 Fe CD2 C:His87 3.10 Fe CE1 C:His87 2.83 Fe CG C:His87 4.14 Fe C2D C:Hem142 4.31 Fe NC C:Hem142 1.99 Fe CHB C:Hem142 3.46 Fe CHC C:Hem142 3.44 Fe C3D C:Hem142 4.31 Fe NA C:Hem142 2.05 Fe CHA C:Hem142 3.42 Fe C2A C:Hem142 4.27 Fe C1D C:Hem142 3.06 Fe C4A C:Hem142 3.08 Fe C4B C:Hem142 3.08 Fe C3A C:Hem142 4.28 Fe C4C C:Hem142 2.99 Fe C2B C:Hem142 4.32 Fe C1C C:Hem142 3.04 Fe C2C C:Hem142 4.26 Fe ND C:Hem142 2.07 Fe CHD C:Hem142 3.38 Fe C1B C:Hem142 3.10 Fe NB C:Hem142 2.06 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.22 Fe C3B C:Hem142 4.31 Fe C4D C:Hem142 3.08 Fe C1A C:Hem142 3.05 Fe O C:Hoh150 1.85 interactive model: Iron binding site 4 out of 4 in 2qu0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2qu0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: His63, D: Val67, D: His92, D: Hem147, D: Hoh150, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.21 Fe CE1 D:His63 4.64 Fe CG2 D:Val67 4.66 Fe NE2 D:His92 2.02 Fe ND1 D:His92 4.06 Fe CD2 D:His92 3.06 Fe CE1 D:His92 2.93 Fe CG D:His92 4.15 Fe C2D D:Hem147 4.28 Fe NC D:Hem147 2.02 Fe CHB D:Hem147 3.50 Fe CHC D:Hem147 3.45 Fe C3D D:Hem147 4.29 Fe NA D:Hem147 2.07 Fe CHA D:Hem147 3.38 Fe C2A D:Hem147 4.28 Fe C1D D:Hem147 3.04 Fe C4A D:Hem147 3.13 Fe C4B D:Hem147 3.09 Fe C3A D:Hem147 4.33 Fe C4C D:Hem147 3.02 Fe C2B D:Hem147 4.33 Fe C1C D:Hem147 3.05 Fe C2C D:Hem147 4.25 Fe ND D:Hem147 2.03 Fe CHD D:Hem147 3.39 Fe C1B D:Hem147 3.11 Fe NB D:Hem147 2.07 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.24 Fe C3B D:Hem147 4.32 Fe C4D D:Hem147 3.04 Fe C1A D:Hem147 3.04 Fe O D:Hoh150 2.01 interactive model: