Iron in the structure of H61A Mutant of Flavocytochrome C3 (pdb 1p2e)

The binding sites of Iron atom in the structure of H61A Mutant of Flavocytochrome C3 (pdb code 1p2e). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1p2e structure was solved by E.L.ROTHERY, C.G.MOWAT, C.S.MILES, M.D.WALKINSHAW, G.A.REID, S.K.CHAPMAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 17.0-2.2 Space group P1211 a (A) 45.351 b (A) 87.079 c (A) 79.678 alpha (°) 90.00 beta (°) 109.38 gamma (°) 90.00 Rfactor (%) 17.5 Rfree (%) 25.8 Iron Binding Sites: Iron binding site 1 out of 4 in 1p2e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1p2e. 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: His18, A: Ala74, A: His75, A: Hem801, conact list: Atom Atom Distance (A) Fe NE2 A:His18 2.03 Fe ND1 A:His18 4.19 Fe CD2 A:His18 3.02 Fe CE1 A:His18 3.03 Fe CG A:His18 4.18 Fe CB A:Ala74 4.83 Fe NE2 A:His75 1.98 Fe ND1 A:His75 3.99 Fe CD2 A:His75 2.99 Fe CE1 A:His75 2.91 Fe CG A:His75 4.10 Fe C2D A:Hem801 4.27 Fe NC A:Hem801 1.97 Fe CHB A:Hem801 3.38 Fe CHC A:Hem801 3.46 Fe C3D A:Hem801 4.27 Fe NA A:Hem801 1.98 Fe CHA A:Hem801 3.42 Fe C2A A:Hem801 4.26 Fe C1D A:Hem801 3.05 Fe C4A A:Hem801 3.00 Fe C4B A:Hem801 3.06 Fe C3A A:Hem801 4.23 Fe C4C A:Hem801 2.99 Fe C2B A:Hem801 4.29 Fe C1C A:Hem801 3.04 Fe C2C A:Hem801 4.26 Fe ND A:Hem801 2.04 Fe CHD A:Hem801 3.34 Fe C1B A:Hem801 3.04 Fe NB A:Hem801 2.02 Fe FE A:Hem801 0.00 Fe C3C A:Hem801 4.22 Fe C3B A:Hem801 4.29 Fe C4D A:Hem801 3.06 Fe C1A A:Hem801 3.05 interactive model: Iron binding site 2 out of 4 in 1p2e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1p2e. 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: His8, A: His40, A: Hem802, conact list: Atom Atom Distance (A) Fe NE2 A:His8 1.98 Fe ND1 A:His8 4.15 Fe CD2 A:His8 2.79 Fe CE1 A:His8 3.11 Fe CG A:His8 4.02 Fe NE2 A:His40 2.04 Fe ND1 A:His40 4.02 Fe CD2 A:His40 3.20 Fe CE1 A:His40 2.80 Fe CG A:His40 4.20 Fe C2D A:Hem802 4.24 Fe NC A:Hem802 1.96 Fe CHB A:Hem802 3.41 Fe CHC A:Hem802 3.33 Fe C3D A:Hem802 4.24 Fe NA A:Hem802 2.00 Fe CHA A:Hem802 3.39 Fe C2A A:Hem802 4.23 Fe C1D A:Hem802 3.02 Fe C4A A:Hem802 3.03 Fe C4B A:Hem802 2.99 Fe C3A A:Hem802 4.23 Fe C4C A:Hem802 2.98 Fe C2B A:Hem802 4.20 Fe C1C A:Hem802 2.99 Fe C2C A:Hem802 4.20 Fe ND A:Hem802 2.01 Fe CHD A:Hem802 3.35 Fe C1B A:Hem802 3.01 Fe NB A:Hem802 1.99 Fe FE A:Hem802 0.00 Fe C3C A:Hem802 4.18 Fe C3B A:Hem802 4.20 Fe C4D A:Hem802 3.03 Fe C1A A:Hem802 3.03 interactive model: Iron binding site 3 out of 4 in 1p2e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1p2e. 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: His72, A: Hem803, conact list: Atom Atom Distance (A) Fe NE2 A:His58 2.10 Fe ND1 A:His58 4.08 Fe CD2 A:His58 3.20 Fe CE1 A:His58 2.91 Fe CG A:His58 4.26 Fe NE2 A:His72 2.11 Fe ND1 A:His72 4.24 Fe CD2 A:His72 2.94 Fe CE1 A:His72 3.22 Fe CG A:His72 4.15 Fe C2D A:Hem803 4.25 Fe NC A:Hem803 2.00 Fe CHB A:Hem803 3.46 Fe CHC A:Hem803 3.37 Fe C3D A:Hem803 4.23 Fe NA A:Hem803 2.04 Fe CHA A:Hem803 3.41 Fe C2A A:Hem803 4.24 Fe C1D A:Hem803 3.01 Fe C4A A:Hem803 3.05 Fe C4B A:Hem803 2.99 Fe C3A A:Hem803 4.26 Fe C4C A:Hem803 3.01 Fe C2B A:Hem803 4.22 Fe C1C A:Hem803 3.03 Fe C2C A:Hem803 4.24 Fe ND A:Hem803 1.98 Fe CHD A:Hem803 3.38 Fe C1B A:Hem803 3.04 Fe NB A:Hem803 1.99 Fe FE A:Hem803 0.00 Fe C3C A:Hem803 4.24 Fe C3B A:Hem803 4.20 Fe C4D A:Hem803 3.03 Fe C1A A:Hem803 3.04 interactive model: Iron binding site 4 out of 4 in 1p2e Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1p2e. 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: His86, A: Hem804, A: Acy811, conact list: Atom Atom Distance (A) Fe NE2 A:His86 2.10 Fe ND1 A:His86 4.16 Fe CD2 A:His86 3.12 Fe CE1 A:His86 3.04 Fe CG A:His86 4.24 Fe C2D A:Hem804 4.25 Fe NC A:Hem804 2.00 Fe CHB A:Hem804 3.45 Fe CHC A:Hem804 3.38 Fe C3D A:Hem804 4.26 Fe NA A:Hem804 1.99 Fe CHA A:Hem804 3.44 Fe C2A A:Hem804 4.23 Fe C1D A:Hem804 3.03 Fe C4A A:Hem804 3.04 Fe C4B A:Hem804 3.03 Fe C3A A:Hem804 4.25 Fe C4C A:Hem804 3.04 Fe C2B A:Hem804 4.25 Fe C1C A:Hem804 3.04 Fe C2C A:Hem804 4.26 Fe ND A:Hem804 2.03 Fe CHD A:Hem804 3.38 Fe C1B A:Hem804 3.04 Fe NB A:Hem804 2.02 Fe FE A:Hem804 0.00 Fe C3C A:Hem804 4.26 Fe C3B A:Hem804 4.23 Fe C4D A:Hem804 3.06 Fe C1A A:Hem804 3.00 Fe O A:Acy811 1.96 Fe CH3 A:Acy811 4.06 Fe C A:Acy811 3.09 Fe OXT A:Acy811 3.94 interactive model: