Iron in the structure of The Crystal Structure of Ferric Cyanide Bound Barley Hexacoordinate Hemoglobin. (pdb 2oif)

The binding sites of Iron atom in the structure of The Crystal Structure of Ferric Cyanide Bound Barley Hexacoordinate Hemoglobin. (pdb code 2oif). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2oif structure was solved by J.A.HOY, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-1.8 Space group P1 a (A) 45.740 b (A) 60.557 c (A) 145.804 alpha (°) 99.17 beta (°) 96.97 gamma (°) 92.43 Rfactor (%) 20 Rfree (%) 25 Iron Binding Sites: Iron binding site 1 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2oif. 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: His105, A: Cyn201, A: Hem163, conact list: Atom Atom Distance (A) Fe NE2 A:His105 2.09 Fe ND1 A:His105 4.16 Fe CD2 A:His105 3.09 Fe CE1 A:His105 3.06 Fe CG A:His105 4.22 Fe N A:Cyn201 3.01 Fe C A:Cyn201 1.97 Fe C2D A:Hem163 4.28 Fe NC A:Hem163 1.96 Fe CHB A:Hem163 3.41 Fe CHC A:Hem163 3.35 Fe C3D A:Hem163 4.26 Fe NA A:Hem163 1.98 Fe CHA A:Hem163 3.39 Fe C2A A:Hem163 4.27 Fe C1D A:Hem163 3.03 Fe C4A A:Hem163 3.05 Fe C4B A:Hem163 3.00 Fe C3A A:Hem163 4.28 Fe C4C A:Hem163 3.04 Fe C2B A:Hem163 4.28 Fe C1C A:Hem163 2.98 Fe C2C A:Hem163 4.23 Fe ND A:Hem163 1.99 Fe CHD A:Hem163 3.43 Fe C1B A:Hem163 3.03 Fe NB A:Hem163 1.97 Fe FE A:Hem163 0.00 Fe C3C A:Hem163 4.27 Fe C3B A:Hem163 4.26 Fe C4D A:Hem163 3.02 Fe C1A A:Hem163 3.02 interactive model: Iron binding site 2 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2oif. 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: Val74, B: His105, B: Cyn202, B: Hem163, conact list: Atom Atom Distance (A) Fe CG2 B:Val74 4.94 Fe NE2 B:His105 2.04 Fe ND1 B:His105 4.08 Fe CD2 B:His105 3.08 Fe CE1 B:His105 2.95 Fe CG B:His105 4.18 Fe N B:Cyn202 3.10 Fe C B:Cyn202 2.03 Fe C2D B:Hem163 4.18 Fe NC B:Hem163 1.97 Fe CHB B:Hem163 3.44 Fe CHC B:Hem163 3.36 Fe C3D B:Hem163 4.21 Fe NA B:Hem163 2.00 Fe CHA B:Hem163 3.38 Fe C2A B:Hem163 4.29 Fe C1D B:Hem163 2.96 Fe C4A B:Hem163 3.06 Fe C4B B:Hem163 3.01 Fe C3A B:Hem163 4.31 Fe C4C B:Hem163 3.00 Fe C2B B:Hem163 4.29 Fe C1C B:Hem163 3.00 Fe C2C B:Hem163 4.24 Fe ND B:Hem163 1.94 Fe CHD B:Hem163 3.35 Fe C1B B:Hem163 3.05 Fe NB B:Hem163 1.97 Fe FE B:Hem163 0.00 Fe C3C B:Hem163 4.25 Fe C3B B:Hem163 4.27 Fe C4D B:Hem163 3.00 Fe C1A B:Hem163 3.04 interactive model: Iron binding site 3 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2oif. 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: His105, C: Cyn203, C: Hem163, conact list: Atom Atom Distance (A) Fe NE2 C:His105 2.12 Fe ND1 C:His105 4.24 Fe CD2 C:His105 2.99 Fe CE1 C:His105 3.19 Fe CG C:His105 4.18 Fe N C:Cyn203 3.16 Fe C C:Cyn203 2.09 Fe C2D C:Hem163 4.22 Fe NC C:Hem163 2.00 Fe CHB C:Hem163 3.44 Fe CHC C:Hem163 3.40 Fe C3D C:Hem163 4.25 Fe NA C:Hem163 1.96 Fe CHA C:Hem163 3.41 Fe C2A C:Hem163 4.25 Fe C1D C:Hem163 2.99 Fe C4A C:Hem163 3.02 Fe C4B C:Hem163 3.01 Fe C3A C:Hem163 4.25 Fe C4C C:Hem163 3.03 Fe C2B C:Hem163 4.29 Fe C1C C:Hem163 3.05 Fe C2C C:Hem163 4.29 Fe ND C:Hem163 1.94 Fe CHD C:Hem163 3.36 Fe C1B C:Hem163 3.06 Fe NB C:Hem163 1.96 Fe FE C:Hem163 0.00 Fe C3C C:Hem163 4.29 Fe C3B C:Hem163 4.27 Fe C4D C:Hem163 3.02 Fe C1A C:Hem163 3.02 interactive model: Iron binding site 4 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2oif. 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: His70, D: Val74, D: His105, D: Cyn204, D: Hem163, conact list: Atom Atom Distance (A) Fe NE2 D:His70 4.99 Fe CE1 D:His70 4.92 Fe CG2 D:Val74 4.98 Fe NE2 D:His105 2.04 Fe ND1 D:His105 4.12 Fe CD2 D:His105 3.07 Fe CE1 D:His105 2.99 Fe CG D:His105 4.18 Fe N D:Cyn204 3.11 Fe C D:Cyn204 2.03 Fe C2D D:Hem163 4.26 Fe NC D:Hem163 1.99 Fe CHB D:Hem163 3.42 Fe CHC D:Hem163 3.43 Fe C3D D:Hem163 4.27 Fe NA D:Hem163 1.97 Fe CHA D:Hem163 3.41 Fe C2A D:Hem163 4.26 Fe C1D D:Hem163 3.03 Fe C4A D:Hem163 3.03 Fe C4B D:Hem163 3.04 Fe C3A D:Hem163 4.25 Fe C4C D:Hem163 3.07 Fe C2B D:Hem163 4.29 Fe C1C D:Hem163 3.03 Fe C2C D:Hem163 4.27 Fe ND D:Hem163 1.97 Fe CHD D:Hem163 3.45 Fe C1B D:Hem163 3.04 Fe NB D:Hem163 2.00 Fe FE D:Hem163 0.00 Fe C3C D:Hem163 4.32 Fe C3B D:Hem163 4.29 Fe C4D D:Hem163 3.03 Fe C1A D:Hem163 3.03 interactive model: Iron binding site 5 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2oif. 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: E: His70, E: His105, E: Cyn205, E: Hem163, conact list: Atom Atom Distance (A) Fe CE1 E:His70 5.00 Fe NE2 E:His105 2.07 Fe ND1 E:His105 4.18 Fe CD2 E:His105 2.98 Fe CE1 E:His105 3.12 Fe CG E:His105 4.15 Fe N E:Cyn205 3.18 Fe C E:Cyn205 2.11 Fe C2D E:Hem163 4.23 Fe NC E:Hem163 1.98 Fe CHB E:Hem163 3.46 Fe CHC E:Hem163 3.35 Fe C3D E:Hem163 4.26 Fe NA E:Hem163 1.99 Fe CHA E:Hem163 3.41 Fe C2A E:Hem163 4.31 Fe C1D E:Hem163 3.00 Fe C4A E:Hem163 3.07 Fe C4B E:Hem163 2.96 Fe C3A E:Hem163 4.32 Fe C4C E:Hem163 3.05 Fe C2B E:Hem163 4.26 Fe C1C E:Hem163 3.02 Fe C2C E:Hem163 4.27 Fe ND E:Hem163 1.96 Fe CHD E:Hem163 3.42 Fe C1B E:Hem163 3.05 Fe NB E:Hem163 1.96 Fe FE E:Hem163 0.00 Fe C3C E:Hem163 4.27 Fe C3B E:Hem163 4.19 Fe C4D E:Hem163 3.03 Fe C1A E:Hem163 3.05 interactive model: Iron binding site 6 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 2oif. 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: F: His70, F: Val74, F: His105, F: Cyn206, F: Hem163, conact list: Atom Atom Distance (A) Fe CE1 F:His70 4.97 Fe CG2 F:Val74 4.96 Fe NE2 F:His105 2.05 Fe ND1 F:His105 4.12 Fe CD2 F:His105 3.10 Fe CE1 F:His105 2.97 Fe CG F:His105 4.21 Fe N F:Cyn206 2.98 Fe C F:Cyn206 1.85 Fe C2D F:Hem163 4.24 Fe NC F:Hem163 1.98 Fe CHB F:Hem163 3.48 Fe CHC F:Hem163 3.31 Fe C3D F:Hem163 4.19 Fe NA F:Hem163 1.98 Fe CHA F:Hem163 3.32 Fe C2A F:Hem163 4.25 Fe C1D F:Hem163 3.02 Fe C4A F:Hem163 3.05 Fe C4B F:Hem163 2.98 Fe C3A F:Hem163 4.27 Fe C4C F:Hem163 3.04 Fe C2B F:Hem163 4.30 Fe C1C F:Hem163 2.99 Fe C2C F:Hem163 4.25 Fe ND F:Hem163 1.97 Fe CHD F:Hem163 3.42 Fe C1B F:Hem163 3.07 Fe NB F:Hem163 1.99 Fe FE F:Hem163 0.00 Fe C3C F:Hem163 4.27 Fe C3B F:Hem163 4.26 Fe C4D F:Hem163 2.96 Fe C1A F:Hem163 3.00 interactive model: Iron binding site 7 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 2oif. 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: G: His70, G: His105, G: Cyn207, G: Hem163, conact list: Atom Atom Distance (A) Fe CE1 G:His70 4.99 Fe NE2 G:His105 2.06 Fe ND1 G:His105 4.15 Fe CD2 G:His105 3.08 Fe CE1 G:His105 3.02 Fe CG G:His105 4.21 Fe N G:Cyn207 3.07 Fe C G:Cyn207 2.01 Fe C2D G:Hem163 4.23 Fe NC G:Hem163 1.97 Fe CHB G:Hem163 3.45 Fe CHC G:Hem163 3.30 Fe C3D G:Hem163 4.26 Fe NA G:Hem163 2.00 Fe CHA G:Hem163 3.40 Fe C2A G:Hem163 4.26 Fe C1D G:Hem163 2.99 Fe C4A G:Hem163 3.04 Fe C4B G:Hem163 2.98 Fe C3A G:Hem163 4.26 Fe C4C G:Hem163 3.01 Fe C2B G:Hem163 4.27 Fe C1C G:Hem163 2.98 Fe C2C G:Hem163 4.24 Fe ND G:Hem163 1.95 Fe CHD G:Hem163 3.35 Fe C1B G:Hem163 3.05 Fe NB G:Hem163 1.95 Fe FE G:Hem163 0.00 Fe C3C G:Hem163 4.25 Fe C3B G:Hem163 4.25 Fe C4D G:Hem163 3.04 Fe C1A G:Hem163 3.01 interactive model: Iron binding site 8 out of 8 in 2oif Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 2oif. 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: H: His70, H: His105, H: Cyn208, H: Hem163, conact list: Atom Atom Distance (A) Fe NE2 H:His70 4.98 Fe NE2 H:His105 2.06 Fe ND1 H:His105 4.17 Fe CD2 H:His105 3.01 Fe CE1 H:His105 3.08 Fe CG H:His105 4.18 Fe N H:Cyn208 3.09 Fe C H:Cyn208 1.95 Fe C2D H:Hem163 4.21 Fe NC H:Hem163 2.00 Fe CHB H:Hem163 3.41 Fe CHC H:Hem163 3.45 Fe C3D H:Hem163 4.23 Fe NA H:Hem163 2.00 Fe CHA H:Hem163 3.42 Fe C2A H:Hem163 4.29 Fe C1D H:Hem163 2.98 Fe C4A H:Hem163 3.03 Fe C4B H:Hem163 3.07 Fe C3A H:Hem163 4.29 Fe C4C H:Hem163 3.04 Fe C2B H:Hem163 4.31 Fe C1C H:Hem163 3.06 Fe C2C H:Hem163 4.29 Fe ND H:Hem163 1.96 Fe CHD H:Hem163 3.36 Fe C1B H:Hem163 3.05 Fe NB H:Hem163 1.99 Fe FE H:Hem163 0.00 Fe C3C H:Hem163 4.29 Fe C3B H:Hem163 4.32 Fe C4D H:Hem163 3.02 Fe C1A H:Hem163 3.04 interactive model: