Iron in the structure of P222 Oxidized Structure of the Tetraheme Cytochrome C From Shewanella Oneidensis MR1 (pdb 1m1q)

The binding sites of Iron atom in the structure of P222 Oxidized Structure of the Tetraheme Cytochrome C From Shewanella Oneidensis MR1 (pdb code 1m1q). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1m1q structure was solved by D.LEYS, T.E.MEYER, A.I.TSAPIN, K.H.NEALSON, M.A.CUSANOVICH, J.J.VAN BEEUMEN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-1.0 Space group P212121 a (A) 32.865 b (A) 48.139 c (A) 58.340 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 13.5 Rfree (%) 15.1 Iron Binding Sites: Iron binding site 1 out of 4 in 1m1q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1m1q. 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: Ser6, A: His19, A: His65, A: Hem801, conact list: Atom Atom Distance (A) Fe OG A:Ser6 4.74 Fe NE2 A:His19 1.96 Fe ND1 A:His19 4.08 Fe CD2 A:His19 2.99 Fe CE1 A:His19 2.94 Fe CG A:His19 4.15 Fe NE2 A:His65 1.98 Fe ND1 A:His65 4.11 Fe CD2 A:His65 3.02 Fe CE1 A:His65 2.95 Fe CG A:His65 4.17 Fe C2D A:Hem801 4.27 Fe C2D A:Hem801 4.26 Fe NC A:Hem801 1.98 Fe CHB A:Hem801 3.38 Fe CHC A:Hem801 3.44 Fe C3D A:Hem801 4.31 Fe C3D A:Hem801 4.19 Fe NA A:Hem801 1.96 Fe CHA A:Hem801 3.39 Fe C2A A:Hem801 4.23 Fe C1D A:Hem801 3.04 Fe C1D A:Hem801 3.00 Fe C4A A:Hem801 2.99 Fe C4B A:Hem801 3.06 Fe C3A A:Hem801 4.22 Fe C4C A:Hem801 3.01 Fe C2B A:Hem801 4.27 Fe C1C A:Hem801 3.02 Fe C2C A:Hem801 4.26 Fe ND A:Hem801 1.98 Fe CHD A:Hem801 3.38 Fe C1B A:Hem801 3.04 Fe NB A:Hem801 1.99 Fe FE A:Hem801 0.00 Fe C3C A:Hem801 4.25 Fe C3B A:Hem801 4.30 Fe C4D A:Hem801 3.06 Fe C4D A:Hem801 3.01 Fe C1A A:Hem801 3.01 interactive model: Iron binding site 2 out of 4 in 1m1q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1m1q. 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: His52, A: His79, A: Arg83, A: Hem804, A: Hem803, conact list: Atom Atom Distance (A) Fe NE2 A:His52 1.99 Fe ND1 A:His52 4.08 Fe CD2 A:His52 3.06 Fe CE1 A:His52 2.95 Fe CG A:His52 4.17 Fe NE2 A:His79 1.99 Fe ND1 A:His79 4.12 Fe CD2 A:His79 3.05 Fe CE1 A:His79 2.94 Fe CG A:His79 4.18 Fe NH1 A:Arg83 4.64 Fe C2D A:Hem804 4.25 Fe NC A:Hem804 1.98 Fe CHB A:Hem804 3.40 Fe CHC A:Hem804 3.37 Fe C3D A:Hem804 4.23 Fe NA A:Hem804 1.99 Fe CHA A:Hem804 3.39 Fe C2A A:Hem804 4.26 Fe C1D A:Hem804 3.01 Fe C4A A:Hem804 3.02 Fe C4B A:Hem804 3.05 Fe C3A A:Hem804 4.28 Fe C4C A:Hem804 3.01 Fe C2B A:Hem804 4.29 Fe C1C A:Hem804 3.04 Fe C2C A:Hem804 4.24 Fe ND A:Hem804 1.98 Fe CHD A:Hem804 3.36 Fe C1B A:Hem804 3.05 Fe NB A:Hem804 2.00 Fe FE A:Hem804 0.00 Fe C3C A:Hem804 4.27 Fe C3B A:Hem804 4.30 Fe C4D A:Hem804 3.01 Fe C1A A:Hem804 3.03 Fe CBC A:Hem803 4.82 interactive model: Iron binding site 3 out of 4 in 1m1q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1m1q. 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: His9, A: His39, A: Hem802, conact list: Atom Atom Distance (A) Fe NE2 A:His9 1.98 Fe ND1 A:His9 4.12 Fe CD2 A:His9 3.05 Fe CE1 A:His9 2.98 Fe CG A:His9 4.18 Fe NE2 A:His39 1.96 Fe ND1 A:His39 4.09 Fe CD2 A:His39 3.00 Fe CE1 A:His39 2.93 Fe CG A:His39 4.16 Fe C2D A:Hem802 4.24 Fe NC A:Hem802 1.98 Fe CHB A:Hem802 3.38 Fe CHC A:Hem802 3.37 Fe C3D A:Hem802 4.22 Fe NA A:Hem802 2.00 Fe CHA A:Hem802 3.38 Fe C2A A:Hem802 4.26 Fe C1D A:Hem802 2.99 Fe C4A A:Hem802 3.00 Fe C4B A:Hem802 3.01 Fe C3A A:Hem802 4.27 Fe C4C A:Hem802 3.00 Fe C2B A:Hem802 4.26 Fe C1C A:Hem802 3.00 Fe C2C A:Hem802 4.26 Fe ND A:Hem802 1.96 Fe CHD A:Hem802 3.36 Fe C1B A:Hem802 3.01 Fe NB A:Hem802 1.95 Fe FE A:Hem802 0.00 Fe C3C A:Hem802 4.26 Fe C3B A:Hem802 4.25 Fe C4D A:Hem802 3.02 Fe C1A A:Hem802 3.03 interactive model: Iron binding site 4 out of 4 in 1m1q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1m1q. 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: His49, A: His62, A: Hem803, A: Hoh1023, conact list: Atom Atom Distance (A) Fe NE2 A:His49 1.99 Fe ND1 A:His49 4.13 Fe CD2 A:His49 3.03 Fe CE1 A:His49 2.96 Fe CG A:His49 4.18 Fe NE2 A:His62 1.98 Fe ND1 A:His62 4.14 Fe CD2 A:His62 3.00 Fe CE1 A:His62 2.98 Fe CG A:His62 4.15 Fe C2D A:Hem803 4.27 Fe NC A:Hem803 1.97 Fe CHB A:Hem803 3.40 Fe CHC A:Hem803 3.39 Fe C3D A:Hem803 4.28 Fe NA A:Hem803 1.99 Fe CHA A:Hem803 3.41 Fe C2A A:Hem803 4.27 Fe C1D A:Hem803 3.00 Fe C4A A:Hem803 3.00 Fe C4B A:Hem803 3.03 Fe C3A A:Hem803 4.26 Fe C4C A:Hem803 3.01 Fe C2B A:Hem803 4.25 Fe C1C A:Hem803 3.02 Fe C2C A:Hem803 4.26 Fe ND A:Hem803 1.99 Fe CHD A:Hem803 3.37 Fe C1B A:Hem803 3.01 Fe NB A:Hem803 1.98 Fe FE A:Hem803 0.00 Fe C3C A:Hem803 4.24 Fe C3B A:Hem803 4.29 Fe C4D A:Hem803 3.01 Fe C1A A:Hem803 3.03 Fe O A:Hoh1023 4.42 interactive model: