Iron in the structure of Met-Trout IV Hemoglobin At pH 6.3 (pdb 2r1h)

The binding sites of Iron atom in the structure of Met-Trout IV Hemoglobin At pH 6.3 (pdb code 2r1h). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2r1h structure was solved by R.ARANDA IV, C.E.WORLEY, M.P.RICHARDS, G.N.PHILLIPS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 76.9-1.9 Space group P1211 a (A) 57.063 b (A) 62.998 c (A) 77.016 alpha (°) 90.00 beta (°) 92.20 gamma (°) 90.00 Rfactor (%) 17 Rfree (%) 22 Iron Binding Sites: Iron binding site 1 out of 4 in 2r1h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2r1h. 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: His59, A: His88, A: Hem143, A: Hoh155, conact list: Atom Atom Distance (A) Fe NE2 A:His59 4.18 Fe CE1 A:His59 4.73 Fe NE2 A:His88 2.16 Fe ND1 A:His88 4.20 Fe CD2 A:His88 3.26 Fe CE1 A:His88 3.02 Fe CG A:His88 4.34 Fe C2D A:Hem143 4.27 Fe NC A:Hem143 2.11 Fe CHB A:Hem143 3.53 Fe CHC A:Hem143 3.37 Fe C3D A:Hem143 4.25 Fe NA A:Hem143 2.14 Fe CHA A:Hem143 3.38 Fe C2A A:Hem143 4.37 Fe C1D A:Hem143 3.05 Fe C4A A:Hem143 3.18 Fe C4B A:Hem143 3.02 Fe C3A A:Hem143 4.40 Fe C4C A:Hem143 3.13 Fe C2B A:Hem143 4.28 Fe C1C A:Hem143 3.07 Fe C2C A:Hem143 4.32 Fe ND A:Hem143 1.99 Fe CHD A:Hem143 3.48 Fe C1B A:Hem143 3.10 Fe NB A:Hem143 2.01 Fe FE A:Hem143 0.00 Fe C3C A:Hem143 4.35 Fe C3B A:Hem143 4.25 Fe C4D A:Hem143 2.99 Fe C1A A:Hem143 3.11 Fe O A:Hoh155 2.08 interactive model: Iron binding site 2 out of 4 in 2r1h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2r1h. 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: Hem148, B: Hoh2785, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.01 Fe CE1 B:His63 4.53 Fe CG2 B:Val67 4.77 Fe NE2 B:His92 2.17 Fe ND1 B:His92 4.25 Fe CD2 B:His92 3.18 Fe CE1 B:His92 3.10 Fe CG B:His92 4.31 Fe C2D B:Hem148 4.31 Fe NC B:Hem148 2.07 Fe CHB B:Hem148 3.51 Fe CHC B:Hem148 3.43 Fe C3D B:Hem148 4.29 Fe NA B:Hem148 2.06 Fe CHA B:Hem148 3.39 Fe C2A B:Hem148 4.26 Fe C1D B:Hem148 3.08 Fe C4A B:Hem148 3.11 Fe C4B B:Hem148 3.10 Fe C3A B:Hem148 4.31 Fe C4C B:Hem148 3.08 Fe C2B B:Hem148 4.37 Fe C1C B:Hem148 3.09 Fe C2C B:Hem148 4.32 Fe ND B:Hem148 2.05 Fe CHD B:Hem148 3.44 Fe C1B B:Hem148 3.15 Fe NB B:Hem148 2.10 Fe FE B:Hem148 0.00 Fe C3C B:Hem148 4.31 Fe C3B B:Hem148 4.35 Fe C4D B:Hem148 3.05 Fe C1A B:Hem148 3.03 Fe O B:Hoh2785 2.04 interactive model: Iron binding site 3 out of 4 in 2r1h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2r1h. 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: His59, C: Ile63, C: His88, C: Hem143, C: Hoh2782, conact list: Atom Atom Distance (A) Fe NE2 C:His59 4.19 Fe CE1 C:His59 4.64 Fe CG1 C:Ile63 4.96 Fe NE2 C:His88 2.18 Fe ND1 C:His88 4.24 Fe CD2 C:His88 3.25 Fe CE1 C:His88 3.08 Fe CG C:His88 4.35 Fe C2D C:Hem143 4.30 Fe NC C:Hem143 2.10 Fe CHB C:Hem143 3.46 Fe CHC C:Hem143 3.45 Fe C3D C:Hem143 4.29 Fe NA C:Hem143 2.05 Fe CHA C:Hem143 3.43 Fe C2A C:Hem143 4.27 Fe C1D C:Hem143 3.07 Fe C4A C:Hem143 3.06 Fe C4B C:Hem143 3.11 Fe C3A C:Hem143 4.27 Fe C4C C:Hem143 3.11 Fe C2B C:Hem143 4.31 Fe C1C C:Hem143 3.08 Fe C2C C:Hem143 4.30 Fe ND C:Hem143 2.04 Fe CHD C:Hem143 3.46 Fe C1B C:Hem143 3.10 Fe NB C:Hem143 2.07 Fe FE C:Hem143 0.00 Fe C3C C:Hem143 4.34 Fe C3B C:Hem143 4.32 Fe C4D C:Hem143 3.06 Fe C1A C:Hem143 3.06 Fe O C:Hoh2782 2.10 interactive model: Iron binding site 4 out of 4 in 2r1h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2r1h. 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: Leu96, D: Hem148, conact list: Atom Atom Distance (A) Fe NE2 D:His63 3.67 Fe CE1 D:His63 3.76 Fe CG2 D:Val67 4.73 Fe NE2 D:His92 2.20 Fe ND1 D:His92 4.29 Fe CD2 D:His92 3.20 Fe CE1 D:His92 3.16 Fe CG D:His92 4.34 Fe CD1 D:Leu96 4.93 Fe C2D D:Hem148 4.22 Fe NC D:Hem148 2.10 Fe CHB D:Hem148 3.57 Fe CHC D:Hem148 3.48 Fe C3D D:Hem148 4.14 Fe NA D:Hem148 1.93 Fe CHA D:Hem148 3.20 Fe C2A D:Hem148 4.12 Fe C1D D:Hem148 3.03 Fe C4A D:Hem148 3.06 Fe C4B D:Hem148 3.16 Fe C3A D:Hem148 4.21 Fe C4C D:Hem148 3.14 Fe C2B D:Hem148 4.44 Fe C1C D:Hem148 3.10 Fe C2C D:Hem148 4.33 Fe ND D:Hem148 1.94 Fe CHD D:Hem148 3.48 Fe C1B D:Hem148 3.23 Fe NB D:Hem148 2.16 Fe FE D:Hem148 0.00 Fe C3C D:Hem148 4.35 Fe C3B D:Hem148 4.42 Fe C4D D:Hem148 2.88 Fe C1A D:Hem148 2.85 interactive model: