Iron in the structure of Oxygen Affinity Modulation By The N-Termini of the Beta Chains in Human and Bovine Hemoglobin (pdb 2hhe)

The binding sites of Iron atom in the structure of Oxygen Affinity Modulation By The N-Termini of the Beta Chains in Human and Bovine Hemoglobin (pdb code 2hhe). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2hhe structure was solved by G.L.GILLILAND, I.PECHIK, C.FRONTICELLI, X.JI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 6.0-2.2 Space group P1211 a (A) 62.710 b (A) 82.380 c (A) 53.580 alpha (°) 90.00 beta (°) 99.21 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 4 in 2hhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2hhe. 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: His87, A: Leu91, A: Hem142, A: Hoh147, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.32 Fe CE1 A:His58 4.50 Fe NE2 A:His87 2.42 Fe ND1 A:His87 4.35 Fe CD2 A:His87 3.61 Fe CE1 A:His87 3.10 Fe CG A:His87 4.60 Fe CD1 A:Leu91 4.81 Fe C2D A:Hem142 4.27 Fe NC A:Hem142 2.01 Fe CHB A:Hem142 3.46 Fe CHC A:Hem142 3.44 Fe C3D A:Hem142 4.29 Fe NA A:Hem142 2.01 Fe CHA A:Hem142 3.47 Fe C2A A:Hem142 4.26 Fe C1D A:Hem142 3.03 Fe C4A A:Hem142 3.07 Fe C4B A:Hem142 3.06 Fe C3A A:Hem142 4.29 Fe C4C A:Hem142 3.03 Fe C2B A:Hem142 4.28 Fe C1C A:Hem142 3.05 Fe C2C A:Hem142 4.27 Fe ND A:Hem142 2.01 Fe CHD A:Hem142 3.40 Fe C1B A:Hem142 3.08 Fe NB A:Hem142 2.05 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.29 Fe C3B A:Hem142 4.28 Fe C4D A:Hem142 3.05 Fe C1A A:Hem142 3.02 Fe O A:Hoh147 3.07 interactive model: Iron binding site 2 out of 4 in 2hhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2hhe. 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: Leu96, B: Hem147, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.15 Fe CE1 B:His63 4.84 Fe CB B:Val67 4.82 Fe CG2 B:Val67 3.50 Fe NE2 B:His92 2.38 Fe ND1 B:His92 4.43 Fe CD2 B:His92 3.19 Fe CE1 B:His92 3.38 Fe CG B:His92 4.39 Fe CD1 B:Leu96 4.90 Fe C2D B:Hem147 4.26 Fe NC B:Hem147 2.02 Fe CHB B:Hem147 3.48 Fe CHC B:Hem147 3.40 Fe C3D B:Hem147 4.24 Fe NA B:Hem147 2.02 Fe CHA B:Hem147 3.35 Fe C2A B:Hem147 4.26 Fe C1D B:Hem147 3.05 Fe C4A B:Hem147 3.05 Fe C4B B:Hem147 3.02 Fe C3A B:Hem147 4.27 Fe C4C B:Hem147 3.09 Fe C2B B:Hem147 4.28 Fe C1C B:Hem147 3.03 Fe C2C B:Hem147 4.27 Fe ND B:Hem147 1.99 Fe CHD B:Hem147 3.50 Fe C1B B:Hem147 3.05 Fe NB B:Hem147 2.00 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.34 Fe C3B B:Hem147 4.27 Fe C4D B:Hem147 2.99 Fe C1A B:Hem147 3.05 interactive model: Iron binding site 3 out of 4 in 2hhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2hhe. 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: His58, C: His87, C: Leu91, C: Hem142, C: Hoh144, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.36 Fe CE1 C:His58 4.09 Fe NE2 C:His87 2.50 Fe ND1 C:His87 4.53 Fe CD2 C:His87 3.35 Fe CE1 C:His87 3.44 Fe CG C:His87 4.53 Fe CD1 C:Leu91 4.52 Fe C2D C:Hem142 4.23 Fe NC C:Hem142 1.96 Fe CHB C:Hem142 3.48 Fe CHC C:Hem142 3.43 Fe C3D C:Hem142 4.22 Fe NA C:Hem142 2.01 Fe CHA C:Hem142 3.45 Fe C2A C:Hem142 4.26 Fe C1D C:Hem142 3.00 Fe C4A C:Hem142 3.04 Fe C4B C:Hem142 3.08 Fe C3A C:Hem142 4.26 Fe C4C C:Hem142 3.00 Fe C2B C:Hem142 4.31 Fe C1C C:Hem142 3.01 Fe C2C C:Hem142 4.23 Fe ND C:Hem142 2.00 Fe CHD C:Hem142 3.41 Fe C1B C:Hem142 3.07 Fe NB C:Hem142 2.05 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.23 Fe C3B C:Hem142 4.29 Fe C4D C:Hem142 3.02 Fe C1A C:Hem142 3.06 Fe O C:Hoh144 3.61 interactive model: Iron binding site 4 out of 4 in 2hhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2hhe. 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: Hem147, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.31 Fe CE1 D:His63 4.21 Fe CG2 D:Val67 4.43 Fe NE2 D:His92 2.38 Fe ND1 D:His92 4.54 Fe CD2 D:His92 3.07 Fe CE1 D:His92 3.54 Fe CG D:His92 4.35 Fe CD1 D:Leu96 4.75 Fe C2D D:Hem147 4.27 Fe NC D:Hem147 2.05 Fe CHB D:Hem147 3.41 Fe CHC D:Hem147 3.49 Fe C3D D:Hem147 4.26 Fe NA D:Hem147 2.04 Fe CHA D:Hem147 3.43 Fe C2A D:Hem147 4.28 Fe C1D D:Hem147 3.05 Fe C4A D:Hem147 3.07 Fe C4B D:Hem147 3.03 Fe C3A D:Hem147 4.30 Fe C4C D:Hem147 3.07 Fe C2B D:Hem147 4.23 Fe C1C D:Hem147 3.09 Fe C2C D:Hem147 4.32 Fe ND D:Hem147 1.99 Fe CHD D:Hem147 3.45 Fe C1B D:Hem147 3.02 Fe NB D:Hem147 1.99 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.33 Fe C3B D:Hem147 4.26 Fe C4D D:Hem147 3.03 Fe C1A D:Hem147 3.06 interactive model: