Iron in the structure of Direct Observation Of Photolysis-Induced Tertiary Structural Changes in Human Haemoglobin; Crystal Structure of Alpha(Ni)-Beta(Fe-Co) Hemoglobin (Laser Unphotolysed) (pdb 1j40)

The binding sites of Iron atom in the structure of Direct Observation Of Photolysis-Induced Tertiary Structural Changes in Human Haemoglobin; Crystal Structure of Alpha(Ni)-Beta(Fe-Co) Hemoglobin (Laser Unphotolysed) (pdb code 1j40). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1j40 structure was solved by S.ADACHI, S.-Y.PARK, J.R.H.TAME, Y.SHIRO, N.SHIBAYAMA, RIKENSTRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.4 Space group P1211 a (A) 64.708 b (A) 94.860 c (A) 99.730 alpha (°) 90.00 beta (°) 101.97 gamma (°) 90.00 Rfactor (%) 16.5 Rfree (%) 19.7 Iron Binding Sites: Iron binding site 1 out of 4 in 1j40 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1j40. 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: Hem147, B: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 B:His63 4.29 Fe CG2 B:Val67 4.34 Fe NE2 B:His92 2.13 Fe ND1 B:His92 4.20 Fe CD2 B:His92 3.19 Fe CE1 B:His92 3.05 Fe CG B:His92 4.30 Fe C2D B:Hem147 4.31 Fe NC B:Hem147 2.04 Fe CHB B:Hem147 3.46 Fe CHC B:Hem147 3.40 Fe C3D B:Hem147 4.32 Fe NA B:Hem147 2.05 Fe CHA B:Hem147 3.45 Fe C2A B:Hem147 4.29 Fe C1D B:Hem147 3.07 Fe C4A B:Hem147 3.09 Fe C4B B:Hem147 3.04 Fe C3A B:Hem147 4.30 Fe C4C B:Hem147 3.08 Fe C2B B:Hem147 4.28 Fe C1C B:Hem147 3.04 Fe C2C B:Hem147 4.27 Fe ND B:Hem147 2.06 Fe CHD B:Hem147 3.46 Fe C1B B:Hem147 3.09 Fe NB B:Hem147 2.04 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.28 Fe C3B B:Hem147 4.26 Fe C4D B:Hem147 3.09 Fe C1A B:Hem147 3.07 Fe O B:Cmo148 2.95 Fe C B:Cmo148 1.71 interactive model: Iron binding site 2 out of 4 in 1j40 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1j40. 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: Hem147, D: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.40 Fe CG2 D:Val67 4.63 Fe NE2 D:His92 2.13 Fe ND1 D:His92 4.20 Fe CD2 D:His92 3.17 Fe CE1 D:His92 3.05 Fe CG D:His92 4.28 Fe C2D D:Hem147 4.28 Fe NC D:Hem147 1.99 Fe CHB D:Hem147 3.46 Fe CHC D:Hem147 3.43 Fe C3D D:Hem147 4.29 Fe NA D:Hem147 2.03 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 3.08 Fe C3A D:Hem147 4.28 Fe C4C D:Hem147 3.02 Fe C2B D:Hem147 4.30 Fe C1C D:Hem147 3.02 Fe C2C D:Hem147 4.22 Fe ND D:Hem147 2.03 Fe CHD D:Hem147 3.41 Fe C1B D:Hem147 3.09 Fe NB D:Hem147 2.06 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.23 Fe C3B D:Hem147 4.31 Fe C4D D:Hem147 3.06 Fe C1A D:Hem147 3.06 Fe O D:Cmo148 2.81 Fe C D:Cmo148 1.57 interactive model: Iron binding site 3 out of 4 in 1j40 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1j40. 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: His63, F: Val67, F: His92, F: Hem147, F: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 F:His63 4.39 Fe CG2 F:Val67 4.53 Fe NE2 F:His92 2.13 Fe ND1 F:His92 4.20 Fe CD2 F:His92 3.18 Fe CE1 F:His92 3.05 Fe CG F:His92 4.29 Fe C2D F:Hem147 4.29 Fe NC F:Hem147 2.00 Fe CHB F:Hem147 3.47 Fe CHC F:Hem147 3.41 Fe C3D F:Hem147 4.31 Fe NA F:Hem147 2.06 Fe CHA F:Hem147 3.43 Fe C2A F:Hem147 4.31 Fe C1D F:Hem147 3.06 Fe C4A F:Hem147 3.11 Fe C4B F:Hem147 3.04 Fe C3A F:Hem147 4.32 Fe C4C F:Hem147 3.03 Fe C2B F:Hem147 4.28 Fe C1C F:Hem147 3.03 Fe C2C F:Hem147 4.25 Fe ND F:Hem147 2.05 Fe CHD F:Hem147 3.43 Fe C1B F:Hem147 3.08 Fe NB F:Hem147 2.04 Fe FE F:Hem147 0.00 Fe C3C F:Hem147 4.24 Fe C3B F:Hem147 4.27 Fe C4D F:Hem147 3.08 Fe C1A F:Hem147 3.07 Fe O F:Cmo148 2.94 Fe C F:Cmo148 1.72 interactive model: Iron binding site 4 out of 4 in 1j40 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1j40. 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: His63, H: Val67, H: His92, H: Hem147, H: Cmo148, conact list: Atom Atom Distance (A) Fe NE2 H:His63 4.40 Fe CG2 H:Val67 4.56 Fe NE2 H:His92 2.11 Fe ND1 H:His92 4.18 Fe CD2 H:His92 3.16 Fe CE1 H:His92 3.04 Fe CG H:His92 4.27 Fe C2D H:Hem147 4.30 Fe NC H:Hem147 2.04 Fe CHB H:Hem147 3.42 Fe CHC H:Hem147 3.45 Fe C3D H:Hem147 4.31 Fe NA H:Hem147 2.04 Fe CHA H:Hem147 3.45 Fe C2A H:Hem147 4.29 Fe C1D H:Hem147 3.05 Fe C4A H:Hem147 3.06 Fe C4B H:Hem147 3.08 Fe C3A H:Hem147 4.28 Fe C4C H:Hem147 3.06 Fe C2B H:Hem147 4.28 Fe C1C H:Hem147 3.07 Fe C2C H:Hem147 4.27 Fe ND H:Hem147 2.05 Fe CHD H:Hem147 3.42 Fe C1B H:Hem147 3.05 Fe NB H:Hem147 2.03 Fe FE H:Hem147 0.00 Fe C3C H:Hem147 4.28 Fe C3B H:Hem147 4.28 Fe C4D H:Hem147 3.08 Fe C1A H:Hem147 3.07 Fe O H:Cmo148 2.94 Fe C H:Cmo148 1.70 interactive model: