Iron in the structure of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin (pdb 1a3o)

The binding sites of Iron atom in the structure of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin (pdb code 1a3o). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1a3o structure was solved by J.TAME, B.VALLONE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-1.8 Space group P1211 a (A) 62.440 b (A) 81.160 c (A) 53.320 alpha (°) 90.00 beta (°) 99.65 gamma (°) 90.00 Rfactor (%) 18 Rfree (%) 22.7 Iron Binding Sites: Iron binding site 1 out of 4 in 1a3o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1a3o. 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, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.11 Fe CE1 A:His58 4.42 Fe NE2 A:His87 2.20 Fe ND1 A:His87 4.23 Fe CD2 A:His87 3.28 Fe CE1 A:His87 3.06 Fe CG A:His87 4.36 Fe CD1 A:Leu91 4.55 Fe C2D A:Hem142 4.27 Fe NC A:Hem142 2.02 Fe CHB A:Hem142 3.43 Fe CHC A:Hem142 3.44 Fe C3D A:Hem142 4.26 Fe NA A:Hem142 2.01 Fe CHA A:Hem142 3.45 Fe C2A A:Hem142 4.27 Fe C1D A:Hem142 3.05 Fe C4A A:Hem142 3.03 Fe C4B A:Hem142 3.06 Fe C3A A:Hem142 4.27 Fe C4C A:Hem142 3.05 Fe C2B A:Hem142 4.28 Fe C1C A:Hem142 3.03 Fe C2C A:Hem142 4.25 Fe ND A:Hem142 2.02 Fe CHD A:Hem142 3.48 Fe C1B A:Hem142 3.07 Fe NB A:Hem142 2.04 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.26 Fe C3B A:Hem142 4.30 Fe C4D A:Hem142 3.06 Fe C1A A:Hem142 3.05 interactive model: Iron binding site 2 out of 4 in 1a3o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1a3o. 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 4.21 Fe CE1 B:His63 4.80 Fe CG2 B:Val67 4.11 Fe NE2 B:His92 2.22 Fe ND1 B:His92 4.31 Fe CD2 B:His92 3.30 Fe CE1 B:His92 3.13 Fe CG B:His92 4.39 Fe CD1 B:Leu96 4.87 Fe C2D B:Hem147 4.28 Fe NC B:Hem147 2.03 Fe CHB B:Hem147 3.42 Fe CHC B:Hem147 3.45 Fe C3D B:Hem147 4.26 Fe NA B:Hem147 2.01 Fe CHA B:Hem147 3.43 Fe C2A B:Hem147 4.26 Fe C1D B:Hem147 3.05 Fe C4A B:Hem147 3.04 Fe C4B B:Hem147 3.06 Fe C3A B:Hem147 4.26 Fe C4C B:Hem147 3.03 Fe C2B B:Hem147 4.24 Fe C1C B:Hem147 3.04 Fe C2C B:Hem147 4.25 Fe ND B:Hem147 2.02 Fe CHD B:Hem147 3.44 Fe C1B B:Hem147 3.04 Fe NB B:Hem147 2.02 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.28 Fe C3B B:Hem147 4.27 Fe C4D B:Hem147 3.05 Fe C1A B:Hem147 3.05 interactive model: Iron binding site 3 out of 4 in 1a3o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1a3o. 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: Hoh148, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.61 Fe CE1 C:His58 4.54 Fe NE2 C:His87 2.24 Fe ND1 C:His87 4.24 Fe CD2 C:His87 3.34 Fe CE1 C:His87 3.06 Fe CG C:His87 4.37 Fe CD1 C:Leu91 4.68 Fe C2D C:Hem142 4.29 Fe NC C:Hem142 2.04 Fe CHB C:Hem142 3.45 Fe CHC C:Hem142 3.47 Fe C3D C:Hem142 4.27 Fe NA C:Hem142 2.01 Fe CHA C:Hem142 3.35 Fe C2A C:Hem142 4.26 Fe C1D C:Hem142 3.10 Fe C4A C:Hem142 3.06 Fe C4B C:Hem142 3.07 Fe C3A C:Hem142 4.29 Fe C4C C:Hem142 3.07 Fe C2B C:Hem142 4.31 Fe C1C C:Hem142 3.06 Fe C2C C:Hem142 4.29 Fe ND C:Hem142 2.02 Fe CHD C:Hem142 3.50 Fe C1B C:Hem142 3.07 Fe NB C:Hem142 2.06 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.31 Fe C3B C:Hem142 4.31 Fe C4D C:Hem142 3.03 Fe C1A C:Hem142 3.04 Fe O C:Hoh148 3.46 interactive model: Iron binding site 4 out of 4 in 1a3o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1a3o. 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 4.18 Fe CE1 D:His63 4.58 Fe CG2 D:Val67 3.97 Fe NE2 D:His92 2.23 Fe ND1 D:His92 4.28 Fe CD2 D:His92 3.30 Fe CE1 D:His92 3.09 Fe CG D:His92 4.39 Fe CD1 D:Leu96 4.88 Fe C2D D:Hem147 4.28 Fe NC D:Hem147 2.01 Fe CHB D:Hem147 3.40 Fe CHC D:Hem147 3.46 Fe C3D D:Hem147 4.28 Fe NA D:Hem147 2.01 Fe CHA D:Hem147 3.45 Fe C2A D:Hem147 4.25 Fe C1D D:Hem147 3.05 Fe C4A D:Hem147 3.05 Fe C4B D:Hem147 3.05 Fe C3A D:Hem147 4.26 Fe C4C D:Hem147 3.04 Fe C2B D:Hem147 4.25 Fe C1C D:Hem147 3.06 Fe C2C D:Hem147 4.28 Fe ND D:Hem147 2.02 Fe CHD D:Hem147 3.42 Fe C1B D:Hem147 3.03 Fe NB D:Hem147 2.03 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.28 Fe C3B D:Hem147 4.26 Fe C4D D:Hem147 3.07 Fe C1A D:Hem147 3.03 interactive model: