Iron in the structure of High-Resolution X-Ray Study of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini (pdb 1dxt)

The binding sites of Iron atom in the structure of High-Resolution X-Ray Study of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini (pdb code 1dxt). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1dxt 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) 6.0-1.7 Space group P1211 a (A) 63.200 b (A) 83.600 c (A) 53.800 alpha (°) 90.00 beta (°) 99.30 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 4 in 1dxt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1dxt. 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: Hoh149, conact list: Atom Atom Distance (A) Fe NE2 A:His58 4.44 Fe CE1 A:His58 4.51 Fe NE2 A:His87 2.25 Fe ND1 A:His87 4.29 Fe CD2 A:His87 3.36 Fe CE1 A:His87 3.11 Fe CG A:His87 4.45 Fe CD1 A:Leu91 4.51 Fe C2D A:Hem142 4.31 Fe NC A:Hem142 2.07 Fe CHB A:Hem142 3.46 Fe CHC A:Hem142 3.48 Fe C3D A:Hem142 4.28 Fe NA A:Hem142 2.06 Fe CHA A:Hem142 3.44 Fe C2A A:Hem142 4.33 Fe C1D A:Hem142 3.09 Fe C4A A:Hem142 3.12 Fe C4B A:Hem142 3.11 Fe C3A A:Hem142 4.35 Fe C4C A:Hem142 3.10 Fe C2B A:Hem142 4.32 Fe C1C A:Hem142 3.09 Fe C2C A:Hem142 4.33 Fe ND A:Hem142 2.05 Fe CHD A:Hem142 3.46 Fe C1B A:Hem142 3.10 Fe NB A:Hem142 2.09 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.34 Fe C3B A:Hem142 4.33 Fe C4D A:Hem142 3.08 Fe C1A A:Hem142 3.09 Fe O A:Hoh149 3.40 interactive model: Iron binding site 2 out of 4 in 1dxt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1dxt. 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: His64, B: Val68, B: His93, B: Leu97, B: Hem148, conact list: Atom Atom Distance (A) Fe NE2 B:His64 4.27 Fe CE1 B:His64 4.46 Fe CG2 B:Val68 4.07 Fe NE2 B:His93 2.20 Fe ND1 B:His93 4.23 Fe CD2 B:His93 3.26 Fe CE1 B:His93 3.06 Fe CG B:His93 4.36 Fe CD1 B:Leu97 4.95 Fe C2D B:Hem148 4.34 Fe NC B:Hem148 2.09 Fe CHB B:Hem148 3.37 Fe CHC B:Hem148 3.49 Fe C3D B:Hem148 4.33 Fe NA B:Hem148 2.03 Fe CHA B:Hem148 3.45 Fe C2A B:Hem148 4.27 Fe C1D B:Hem148 3.11 Fe C4A B:Hem148 3.06 Fe C4B B:Hem148 3.09 Fe C3A B:Hem148 4.28 Fe C4C B:Hem148 3.13 Fe C2B B:Hem148 4.29 Fe C1C B:Hem148 3.13 Fe C2C B:Hem148 4.37 Fe ND B:Hem148 2.07 Fe CHD B:Hem148 3.48 Fe C1B B:Hem148 3.06 Fe NB B:Hem148 2.04 Fe FE B:Hem148 0.00 Fe C3C B:Hem148 4.37 Fe C3B B:Hem148 4.30 Fe C4D B:Hem148 3.10 Fe C1A B:Hem148 3.08 interactive model: Iron binding site 3 out of 4 in 1dxt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1dxt. 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: Hoh145, conact list: Atom Atom Distance (A) Fe NE2 C:His58 4.43 Fe CE1 C:His58 4.56 Fe NE2 C:His87 2.25 Fe ND1 C:His87 4.33 Fe CD2 C:His87 3.28 Fe CE1 C:His87 3.18 Fe CG C:His87 4.41 Fe CD1 C:Leu91 4.51 Fe C2D C:Hem142 4.30 Fe NC C:Hem142 2.03 Fe CHB C:Hem142 3.52 Fe CHC C:Hem142 3.43 Fe C3D C:Hem142 4.30 Fe NA C:Hem142 2.11 Fe CHA C:Hem142 3.47 Fe C2A C:Hem142 4.36 Fe C1D C:Hem142 3.08 Fe C4A C:Hem142 3.16 Fe C4B C:Hem142 3.09 Fe C3A C:Hem142 4.39 Fe C4C C:Hem142 3.07 Fe C2B C:Hem142 4.34 Fe C1C C:Hem142 3.05 Fe C2C C:Hem142 4.28 Fe ND C:Hem142 2.06 Fe CHD C:Hem142 3.41 Fe C1B C:Hem142 3.13 Fe NB C:Hem142 2.08 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.29 Fe C3B C:Hem142 4.32 Fe C4D C:Hem142 3.11 Fe C1A C:Hem142 3.12 Fe O C:Hoh145 3.59 interactive model: Iron binding site 4 out of 4 in 1dxt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1dxt. 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: His64, D: Val68, D: His93, D: Leu97, D: Hem148, conact list: Atom Atom Distance (A) Fe NE2 D:His64 4.33 Fe CE1 D:His64 4.67 Fe CG2 D:Val68 4.27 Fe NE2 D:His93 2.10 Fe ND1 D:His93 4.18 Fe CD2 D:His93 3.14 Fe CE1 D:His93 3.02 Fe CG D:His93 4.26 Fe CD1 D:Leu97 4.94 Fe C2D D:Hem148 4.33 Fe NC D:Hem148 2.12 Fe CHB D:Hem148 3.37 Fe CHC D:Hem148 3.48 Fe C3D D:Hem148 4.32 Fe NA D:Hem148 2.07 Fe CHA D:Hem148 3.48 Fe C2A D:Hem148 4.33 Fe C1D D:Hem148 3.10 Fe C4A D:Hem148 3.08 Fe C4B D:Hem148 3.06 Fe C3A D:Hem148 4.32 Fe C4C D:Hem148 3.14 Fe C2B D:Hem148 4.24 Fe C1C D:Hem148 3.13 Fe C2C D:Hem148 4.38 Fe ND D:Hem148 2.07 Fe CHD D:Hem148 3.50 Fe C1B D:Hem148 3.04 Fe NB D:Hem148 2.02 Fe FE D:Hem148 0.00 Fe C3C D:Hem148 4.38 Fe C3B D:Hem148 4.25 Fe C4D D:Hem148 3.11 Fe C1A D:Hem148 3.12 interactive model: