Iron in the structure of Hemoglobin (Val BETA1 Met) Mutant (pdb 1a0u)

The binding sites of Iron atom in the structure of Hemoglobin (Val BETA1 Met) Mutant (pdb code 1a0u). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1a0u structure was solved by J.S.KAVANAUGH, A.ARNONE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.1 Space group P21212 a (A) 97.200 b (A) 99.300 c (A) 65.900 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 4 in 1a0u Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1a0u. 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: Hoh219, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.50 Fe CE1 A:His58 4.77 Fe NE2 A:His87 2.20 Fe ND1 A:His87 4.19 Fe CD2 A:His87 3.34 Fe CE1 A:His87 3.00 Fe CG A:His87 4.40 Fe CD1 A:Leu91 4.53 Fe C2D A:Hem142 4.32 Fe NC A:Hem142 2.06 Fe CHB A:Hem142 3.47 Fe CHC A:Hem142 3.47 Fe C3D A:Hem142 4.30 Fe NA A:Hem142 2.04 Fe CHA A:Hem142 3.45 Fe C2A A:Hem142 4.28 Fe C1D A:Hem142 3.10 Fe C4A A:Hem142 3.08 Fe C4B A:Hem142 3.08 Fe C3A A:Hem142 4.29 Fe C4C A:Hem142 3.09 Fe C2B A:Hem142 4.31 Fe C1C A:Hem142 3.09 Fe C2C A:Hem142 4.32 Fe ND A:Hem142 2.05 Fe CHD A:Hem142 3.49 Fe C1B A:Hem142 3.07 Fe NB A:Hem142 2.05 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.32 Fe C3B A:Hem142 4.32 Fe C4D A:Hem142 3.07 Fe C1A A:Hem142 3.06 Fe O A:Hoh219 3.60 interactive model: Iron binding site 2 out of 4 in 1a0u Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1a0u. 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 4.24 Fe CE1 B:His63 4.89 Fe CG2 B:Val67 4.13 Fe NE2 B:His92 2.23 Fe ND1 B:His92 4.21 Fe CD2 B:His92 3.35 Fe CE1 B:His92 3.02 Fe CG B:His92 4.40 Fe CD1 B:Leu96 4.81 Fe C2D B:Hem147 4.28 Fe NC B:Hem147 2.06 Fe CHB B:Hem147 3.46 Fe CHC B:Hem147 3.43 Fe C3D B:Hem147 4.27 Fe NA B:Hem147 2.05 Fe CHA B:Hem147 3.43 Fe C2A B:Hem147 4.29 Fe C1D B:Hem147 3.06 Fe C4A B:Hem147 3.08 Fe C4B B:Hem147 3.04 Fe C3A B:Hem147 4.31 Fe C4C B:Hem147 3.08 Fe C2B B:Hem147 4.27 Fe C1C B:Hem147 3.09 Fe C2C B:Hem147 4.32 Fe ND B:Hem147 2.01 Fe CHD B:Hem147 3.46 Fe C1B B:Hem147 3.08 Fe NB B:Hem147 2.02 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.32 Fe C3B B:Hem147 4.25 Fe C4D B:Hem147 3.06 Fe C1A B:Hem147 3.05 interactive model: Iron binding site 3 out of 4 in 1a0u Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1a0u. 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: Hoh256, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.78 Fe CE1 C:His58 4.69 Fe NE2 C:His87 2.20 Fe ND1 C:His87 4.09 Fe CD2 C:His87 3.42 Fe CE1 C:His87 2.85 Fe CG C:His87 4.39 Fe CD1 C:Leu91 4.42 Fe C2D C:Hem142 4.30 Fe NC C:Hem142 2.06 Fe CHB C:Hem142 3.50 Fe CHC C:Hem142 3.51 Fe C3D C:Hem142 4.28 Fe NA C:Hem142 2.03 Fe CHA C:Hem142 3.43 Fe C2A C:Hem142 4.29 Fe C1D C:Hem142 3.07 Fe C4A C:Hem142 3.09 Fe C4B C:Hem142 3.11 Fe C3A C:Hem142 4.31 Fe C4C C:Hem142 3.08 Fe C2B C:Hem142 4.31 Fe C1C C:Hem142 3.11 Fe C2C C:Hem142 4.34 Fe ND C:Hem142 2.04 Fe CHD C:Hem142 3.46 Fe C1B C:Hem142 3.09 Fe NB C:Hem142 2.10 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.33 Fe C3B C:Hem142 4.32 Fe C4D C:Hem142 3.06 Fe C1A C:Hem142 3.06 Fe O C:Hoh256 3.65 interactive model: Iron binding site 4 out of 4 in 1a0u Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1a0u. 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 4.27 Fe CE1 D:His63 4.59 Fe CG2 D:Val67 4.08 Fe NE2 D:His92 2.23 Fe ND1 D:His92 4.28 Fe CD2 D:His92 3.32 Fe CE1 D:His92 3.10 Fe CG D:His92 4.41 Fe CD1 D:Leu96 4.80 Fe C2D D:Hem147 4.28 Fe NC D:Hem147 2.06 Fe CHB D:Hem147 3.43 Fe CHC D:Hem147 3.45 Fe C3D D:Hem147 4.26 Fe NA D:Hem147 2.05 Fe CHA D:Hem147 3.42 Fe C2A D:Hem147 4.31 Fe C1D D:Hem147 3.06 Fe C4A D:Hem147 3.07 Fe C4B D:Hem147 3.07 Fe C3A D:Hem147 4.30 Fe C4C D:Hem147 3.10 Fe C2B D:Hem147 4.29 Fe C1C D:Hem147 3.10 Fe C2C D:Hem147 4.34 Fe ND D:Hem147 2.02 Fe CHD D:Hem147 3.47 Fe C1B D:Hem147 3.07 Fe NB D:Hem147 2.03 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.34 Fe C3B D:Hem147 4.30 Fe C4D D:Hem147 3.05 Fe C1A D:Hem147 3.09 interactive model: