Iron in the structure of Catalytic Core (Subunits I and II) of Cytochrome C Oxidase From Rhodobacter Sphaeroides (pdb 2gsm)

The binding sites of Iron atom in the structure of Catalytic Core (Subunits I and II) of Cytochrome C Oxidase From Rhodobacter Sphaeroides (pdb code 2gsm). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2gsm structure was solved by L.QIN, C.HISER, A.MULICHAK, R.M.GARAVITO, S.FERGUSON-MILLER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.0 Space group P212121 a (A) 125.020 b (A) 131.639 c (A) 176.802 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.4 Rfree (%) 23.2 Iron Binding Sites: Iron binding site 1 out of 4 in 2gsm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2gsm. 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: Thr48, A: His102, A: Phe420, A: His421, A: Hea2001, conact list: Atom Atom Distance (A) Fe CG2 A:Thr48 4.56 Fe NE2 A:His102 2.07 Fe ND1 A:His102 4.17 Fe CD2 A:His102 3.02 Fe CE1 A:His102 3.08 Fe CG A:His102 4.18 Fe CE1 A:Phe420 4.85 Fe NE2 A:His421 2.07 Fe ND1 A:His421 4.13 Fe CD2 A:His421 3.13 Fe CE1 A:His421 2.98 Fe CG A:His421 4.23 Fe C2D A:Hea2001 4.22 Fe NC A:Hea2001 1.97 Fe CHB A:Hea2001 3.39 Fe CHC A:Hea2001 3.43 Fe C3D A:Hea2001 4.24 Fe NA A:Hea2001 1.97 Fe CHA A:Hea2001 3.45 Fe C2A A:Hea2001 4.24 Fe C4B A:Hea2001 3.03 Fe C4A A:Hea2001 3.01 Fe C1D A:Hea2001 3.00 Fe C3A A:Hea2001 4.23 Fe C4C A:Hea2001 2.99 Fe C2B A:Hea2001 4.26 Fe C1C A:Hea2001 3.04 Fe C2C A:Hea2001 4.25 Fe ND A:Hea2001 1.97 Fe CHD A:Hea2001 3.36 Fe C1B A:Hea2001 3.02 Fe NB A:Hea2001 1.98 Fe FE A:Hea2001 0.00 Fe C3B A:Hea2001 4.25 Fe C3C A:Hea2001 4.23 Fe C4D A:Hea2001 3.04 Fe C1A A:Hea2001 3.03 interactive model: Iron binding site 2 out of 4 in 2gsm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2gsm. 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: His419, A: Val423, A: Cu3005, A: Oh6501, A: Hea2002, A: Hoh6506, conact list: Atom Atom Distance (A) Fe NE2 A:His419 2.11 Fe ND1 A:His419 4.24 Fe CD2 A:His419 3.00 Fe CE1 A:His419 3.17 Fe CG A:His419 4.20 Fe CG2 A:Val423 4.98 Fe CU A:Cu3005 4.89 Fe O A:Oh6501 3.98 Fe C2D A:Hea2002 4.31 Fe NC A:Hea2002 2.06 Fe CHB A:Hea2002 3.47 Fe CHC A:Hea2002 3.46 Fe C3D A:Hea2002 4.32 Fe NA A:Hea2002 2.10 Fe CHA A:Hea2002 3.46 Fe C2A A:Hea2002 4.31 Fe C4B A:Hea2002 3.13 Fe C4A A:Hea2002 3.11 Fe C1D A:Hea2002 3.09 Fe C3A A:Hea2002 4.32 Fe C4C A:Hea2002 3.09 Fe C2B A:Hea2002 4.35 Fe C1C A:Hea2002 3.09 Fe C2C A:Hea2002 4.31 Fe ND A:Hea2002 2.09 Fe CHD A:Hea2002 3.43 Fe C1B A:Hea2002 3.13 Fe NB A:Hea2002 2.13 Fe FE A:Hea2002 0.00 Fe C3B A:Hea2002 4.35 Fe C3C A:Hea2002 4.32 Fe C4D A:Hea2002 3.10 Fe C1A A:Hea2002 3.10 Fe O A:Hoh6506 2.13 interactive model: Iron binding site 3 out of 4 in 2gsm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2gsm. 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: Thr48, C: His102, C: Phe420, C: His421, C: Hea3001, conact list: Atom Atom Distance (A) Fe CG2 C:Thr48 4.64 Fe NE2 C:His102 2.10 Fe ND1 C:His102 4.20 Fe CD2 C:His102 3.06 Fe CE1 C:His102 3.10 Fe CG C:His102 4.22 Fe CE1 C:Phe420 4.87 Fe NE2 C:His421 2.13 Fe ND1 C:His421 4.19 Fe CD2 C:His421 3.16 Fe CE1 C:His421 3.05 Fe CG C:His421 4.27 Fe C2D C:Hea3001 4.23 Fe NC C:Hea3001 1.97 Fe CHB C:Hea3001 3.43 Fe CHC C:Hea3001 3.39 Fe C3D C:Hea3001 4.23 Fe NA C:Hea3001 1.98 Fe CHA C:Hea3001 3.38 Fe C2A C:Hea3001 4.23 Fe C4B C:Hea3001 3.00 Fe C4A C:Hea3001 3.03 Fe C1D C:Hea3001 3.02 Fe C3A C:Hea3001 4.23 Fe C4C C:Hea3001 3.02 Fe C2B C:Hea3001 4.24 Fe C1C C:Hea3001 3.01 Fe C2C C:Hea3001 4.23 Fe ND C:Hea3001 1.95 Fe CHD C:Hea3001 3.42 Fe C1B C:Hea3001 3.02 Fe NB C:Hea3001 1.95 Fe FE C:Hea3001 0.00 Fe C3B C:Hea3001 4.23 Fe C3C C:Hea3001 4.24 Fe C4D C:Hea3001 3.00 Fe C1A C:Hea3001 3.00 interactive model: Iron binding site 4 out of 4 in 2gsm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2gsm. 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: His419, C: Cu4005, C: Oh7501, C: Hea3002, C: Hoh1006, conact list: Atom Atom Distance (A) Fe NE2 C:His419 2.12 Fe ND1 C:His419 4.22 Fe CD2 C:His419 3.12 Fe CE1 C:His419 3.10 Fe CG C:His419 4.26 Fe CU C:Cu4005 4.86 Fe O C:Oh7501 3.81 Fe C2D C:Hea3002 4.31 Fe NC C:Hea3002 2.09 Fe CHB C:Hea3002 3.50 Fe CHC C:Hea3002 3.42 Fe C3D C:Hea3002 4.30 Fe NA C:Hea3002 2.10 Fe CHA C:Hea3002 3.39 Fe C2A C:Hea3002 4.30 Fe C4B C:Hea3002 3.10 Fe C4A C:Hea3002 3.14 Fe C1D C:Hea3002 3.10 Fe C3A C:Hea3002 4.34 Fe C4C C:Hea3002 3.13 Fe C2B C:Hea3002 4.36 Fe C1C C:Hea3002 3.08 Fe C2C C:Hea3002 4.33 Fe ND C:Hea3002 2.07 Fe CHD C:Hea3002 3.48 Fe C1B C:Hea3002 3.14 Fe NB C:Hea3002 2.11 Fe FE C:Hea3002 0.00 Fe C3B C:Hea3002 4.35 Fe C3C C:Hea3002 4.35 Fe C4D C:Hea3002 3.06 Fe C1A C:Hea3002 3.07 Fe O C:Hoh1006 1.97 interactive model: