Iron in the structure of Crystal Structure of Bovine Heart Mitochondrial BC1 With JG144 Inhibitor (pdb 2fyu)

The binding sites of Iron atom in the structure of Crystal Structure of Bovine Heart Mitochondrial BC1 With JG144 Inhibitor (pdb code 2fyu). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2fyu structure was solved by D.XIA, L.ESSER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-2.3 Space group I4122 a (A) 154.263 b (A) 154.263 c (A) 590.191 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.8 Rfree (%) 28.3 Iron Binding Sites: Iron binding site 1 out of 5 in 2fyu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2fyu. 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: His83, C: Gly130, C: His182, C: Hem381, conact list: Atom Atom Distance (A) Fe NE2 C:His83 2.25 Fe ND1 C:His83 4.28 Fe CD2 C:His83 3.33 Fe CE1 C:His83 3.11 Fe CG C:His83 4.41 Fe CA C:Gly130 4.87 Fe NE2 C:His182 2.18 Fe ND1 C:His182 4.25 Fe CD2 C:His182 3.17 Fe CE1 C:His182 3.12 Fe CG C:His182 4.30 Fe C2D C:Hem381 4.25 Fe NC C:Hem381 2.03 Fe CHB C:Hem381 3.49 Fe CHC C:Hem381 3.45 Fe C3D C:Hem381 4.23 Fe NA C:Hem381 2.04 Fe CHA C:Hem381 3.42 Fe C2A C:Hem381 4.27 Fe C1D C:Hem381 3.03 Fe C4A C:Hem381 3.04 Fe C4B C:Hem381 3.04 Fe C3A C:Hem381 4.27 Fe C4C C:Hem381 3.03 Fe C2B C:Hem381 4.32 Fe C1C C:Hem381 3.04 Fe C2C C:Hem381 4.29 Fe ND C:Hem381 2.03 Fe CHD C:Hem381 3.47 Fe C1B C:Hem381 3.07 Fe NB C:Hem381 2.03 Fe FE C:Hem381 0.00 Fe C3C C:Hem381 4.27 Fe C3B C:Hem381 4.29 Fe C4D C:Hem381 3.02 Fe C1A C:Hem381 3.02 interactive model: Iron binding site 2 out of 5 in 2fyu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2fyu. 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: His97, C: Arg100, C: His196, C: Hem382, C: Hoh1046, conact list: Atom Atom Distance (A) Fe NE2 C:His97 2.27 Fe ND1 C:His97 4.39 Fe CD2 C:His97 3.15 Fe CE1 C:His97 3.31 Fe CG C:His97 4.35 Fe NH2 C:Arg100 4.96 Fe NE2 C:His196 2.16 Fe ND1 C:His196 4.26 Fe CD2 C:His196 3.12 Fe CE1 C:His196 3.16 Fe CG C:His196 4.27 Fe C2D C:Hem382 4.27 Fe NC C:Hem382 2.03 Fe CHB C:Hem382 3.39 Fe CHC C:Hem382 3.46 Fe C3D C:Hem382 4.27 Fe NA C:Hem382 2.03 Fe CHA C:Hem382 3.45 Fe C2A C:Hem382 4.22 Fe C1D C:Hem382 3.05 Fe C4A C:Hem382 2.98 Fe C4B C:Hem382 3.05 Fe C3A C:Hem382 4.22 Fe C4C C:Hem382 3.03 Fe C2B C:Hem382 4.27 Fe C1C C:Hem382 3.05 Fe C2C C:Hem382 4.28 Fe ND C:Hem382 2.03 Fe CHD C:Hem382 3.47 Fe C1B C:Hem382 3.04 Fe NB C:Hem382 2.03 Fe FE C:Hem382 0.00 Fe C3C C:Hem382 4.28 Fe C3B C:Hem382 4.28 Fe C4D C:Hem382 3.06 Fe C1A C:Hem382 3.00 Fe O C:Hoh1046 4.93 interactive model: Iron binding site 3 out of 5 in 2fyu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2fyu. 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: His41, D: Met160, D: Hem242, conact list: Atom Atom Distance (A) Fe NE2 D:His41 2.28 Fe ND1 D:His41 4.37 Fe CD2 D:His41 3.22 Fe CE1 D:His41 3.27 Fe CG D:His41 4.38 Fe CB D:Met160 4.39 Fe CE D:Met160 3.66 Fe CG D:Met160 3.69 Fe SD D:Met160 2.37 Fe C2D D:Hem242 4.28 Fe NC D:Hem242 2.02 Fe CHB D:Hem242 3.47 Fe CHC D:Hem242 3.45 Fe C3D D:Hem242 4.27 Fe NA D:Hem242 2.05 Fe CHA D:Hem242 3.44 Fe C2A D:Hem242 4.27 Fe C1D D:Hem242 3.06 Fe C4A D:Hem242 3.03 Fe C4B D:Hem242 3.04 Fe C3A D:Hem242 4.27 Fe C4C D:Hem242 3.05 Fe C2B D:Hem242 4.30 Fe C1C D:Hem242 3.04 Fe C2C D:Hem242 4.28 Fe ND D:Hem242 2.02 Fe CHD D:Hem242 3.50 Fe C1B D:Hem242 3.06 Fe NB D:Hem242 2.03 Fe FE D:Hem242 0.00 Fe C3C D:Hem242 4.30 Fe C3B D:Hem242 4.30 Fe C4D D:Hem242 3.05 Fe C1A D:Hem242 3.03 interactive model: Iron binding site 4 out of 5 in 2fyu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2fyu. 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: E: Cys139, E: His141, E: Leu142, E: Cys144, E: Cys158, E: Cys160, E: His161, E: Ser163, E: Fes200, conact list: Atom Atom Distance (A) Fe CB E:Cys139 3.24 Fe SG E:Cys139 2.33 Fe CA E:Cys139 4.70 Fe CB E:His141 3.98 Fe ND1 E:His141 4.21 Fe CG E:His141 4.59 Fe CA E:His141 4.99 Fe N E:Leu142 4.70 Fe O E:Cys144 4.99 Fe N E:Cys144 4.95 Fe CB E:Cys144 4.42 Fe O E:Cys158 4.94 Fe CB E:Cys158 3.23 Fe SG E:Cys158 2.17 Fe C E:Cys158 4.97 Fe CA E:Cys158 4.62 Fe CB E:Cys160 4.33 Fe N E:His161 4.77 Fe ND1 E:His161 4.51 Fe CB E:Ser163 4.29 Fe OG E:Ser163 4.05 Fe S1 E:Fes200 2.22 Fe S2 E:Fes200 2.23 Fe FE1 E:Fes200 0.00 Fe FE2 E:Fes200 2.77 interactive model: Iron binding site 5 out of 5 in 2fyu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2fyu. 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: E: Cys139, E: His141, E: Leu142, E: Cys158, E: Cys160, E: His161, E: Pro175, E: Fes200, conact list: Atom Atom Distance (A) Fe SG E:Cys139 4.48 Fe NE2 E:His141 4.08 Fe CB E:His141 3.51 Fe ND1 E:His141 2.07 Fe CD2 E:His141 4.18 Fe C E:His141 4.87 Fe CE1 E:His141 2.94 Fe CG E:His141 3.11 Fe CA E:His141 4.76 Fe N E:Leu142 4.25 Fe CB E:Leu142 4.32 Fe CD1 E:Leu142 4.73 Fe CG E:Leu142 4.67 Fe CA E:Leu142 4.83 Fe SG E:Cys158 4.41 Fe CB E:Cys160 4.04 Fe C E:Cys160 4.50 Fe CA E:Cys160 4.86 Fe NE2 E:His161 4.17 Fe N E:His161 3.83 Fe CB E:His161 3.33 Fe ND1 E:His161 2.10 Fe CD2 E:His161 4.16 Fe C E:His161 4.92 Fe CE1 E:His161 3.09 Fe CG E:His161 3.02 Fe CA E:His161 4.12 Fe CG E:Pro175 4.84 Fe S1 E:Fes200 2.23 Fe S2 E:Fes200 2.20 Fe FE1 E:Fes200 2.77 Fe FE2 E:Fes200 0.00 interactive model: