Iron in the structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAP36A Deoxy Low-Salt (10 Test Sets) (pdb 1y45)

The binding sites of Iron atom in the structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAP36A Deoxy Low-Salt (10 Test Sets) (pdb code 1y45). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1y45 structure was solved by J.S.KAVANAUGH, P.H.ROGERS, A.ARNONE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.0 Space group P21212 a (A) 96.900 b (A) 99.000 c (A) 66.000 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.7 Rfree (%) 20.9 Iron Binding Sites: Iron binding site 1 out of 4 in 1y45 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1y45. 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 4.67 Fe CE1 A:His58 4.67 Fe NE2 A:His87 2.23 Fe ND1 A:His87 4.26 Fe CD2 A:His87 3.34 Fe CE1 A:His87 3.07 Fe CG A:His87 4.42 Fe CD1 A:Leu91 4.46 Fe C2D A:Hem142 4.35 Fe NC A:Hem142 2.10 Fe CHB A:Hem142 3.50 Fe CHC A:Hem142 3.47 Fe C3D A:Hem142 4.34 Fe NA A:Hem142 2.13 Fe CHA A:Hem142 3.45 Fe C2A A:Hem142 4.34 Fe C1D A:Hem142 3.10 Fe C4A A:Hem142 3.16 Fe C4B A:Hem142 3.10 Fe C3A A:Hem142 4.37 Fe C4C A:Hem142 3.10 Fe C2B A:Hem142 4.30 Fe C1C A:Hem142 3.12 Fe C2C A:Hem142 4.33 Fe ND A:Hem142 2.10 Fe CHD A:Hem142 3.45 Fe C1B A:Hem142 3.10 Fe NB A:Hem142 2.08 Fe FE A:Hem142 0.00 Fe C3C A:Hem142 4.31 Fe C3B A:Hem142 4.31 Fe C4D A:Hem142 3.11 Fe C1A A:Hem142 3.11 Fe O A:Hoh219 3.47 interactive model: Iron binding site 2 out of 4 in 1y45 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1y45. 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 4.32 Fe CE1 B:His63 4.82 Fe CG2 B:Val67 4.26 Fe NE2 B:His92 2.17 Fe ND1 B:His92 4.22 Fe CD2 B:His92 3.26 Fe CE1 B:His92 3.05 Fe CG B:His92 4.35 Fe CD1 B:Leu96 4.92 Fe C2D B:Hem147 4.33 Fe NC B:Hem147 2.12 Fe CHB B:Hem147 3.42 Fe CHC B:Hem147 3.46 Fe C3D B:Hem147 4.36 Fe NA B:Hem147 2.08 Fe CHA B:Hem147 3.46 Fe C2A B:Hem147 4.31 Fe C1D B:Hem147 3.09 Fe C4A B:Hem147 3.07 Fe C4B B:Hem147 3.03 Fe C3A B:Hem147 4.30 Fe C4C B:Hem147 3.13 Fe C2B B:Hem147 4.24 Fe C1C B:Hem147 3.14 Fe C2C B:Hem147 4.38 Fe ND B:Hem147 2.10 Fe CHD B:Hem147 3.44 Fe C1B B:Hem147 3.04 Fe NB B:Hem147 2.04 Fe FE B:Hem147 0.00 Fe C3C B:Hem147 4.36 Fe C3B B:Hem147 4.21 Fe C4D B:Hem147 3.13 Fe C1A B:Hem147 3.09 interactive model: Iron binding site 3 out of 4 in 1y45 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1y45. 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 4.69 Fe CE1 C:His58 4.73 Fe NE2 C:His87 2.20 Fe ND1 C:His87 4.24 Fe CD2 C:His87 3.31 Fe CE1 C:His87 3.05 Fe CG C:His87 4.39 Fe CD1 C:Leu91 4.63 Fe C2D C:Hem142 4.30 Fe NC C:Hem142 2.12 Fe CHB C:Hem142 3.45 Fe CHC C:Hem142 3.48 Fe C3D C:Hem142 4.32 Fe NA C:Hem142 2.12 Fe CHA C:Hem142 3.45 Fe C2A C:Hem142 4.36 Fe C1D C:Hem142 3.08 Fe C4A C:Hem142 3.14 Fe C4B C:Hem142 3.09 Fe C3A C:Hem142 4.38 Fe C4C C:Hem142 3.12 Fe C2B C:Hem142 4.25 Fe C1C C:Hem142 3.14 Fe C2C C:Hem142 4.36 Fe ND C:Hem142 2.06 Fe CHD C:Hem142 3.46 Fe C1B C:Hem142 3.06 Fe NB C:Hem142 2.06 Fe FE C:Hem142 0.00 Fe C3C C:Hem142 4.34 Fe C3B C:Hem142 4.29 Fe C4D C:Hem142 3.08 Fe C1A C:Hem142 3.12 Fe O C:Hoh256 3.43 interactive model: Iron binding site 4 out of 4 in 1y45 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1y45. 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, conact list: Atom Atom Distance (A) Fe NE2 D:His63 4.28 Fe CE1 D:His63 4.47 Fe CG2 D:Val67 4.09 Fe NE2 D:His92 2.28 Fe ND1 D:His92 4.28 Fe CD2 D:His92 3.42 Fe CE1 D:His92 3.07 Fe CG D:His92 4.47 Fe C2D D:Hem147 4.30 Fe NC D:Hem147 2.10 Fe CHB D:Hem147 3.38 Fe CHC D:Hem147 3.40 Fe C3D D:Hem147 4.32 Fe NA D:Hem147 2.06 Fe CHA D:Hem147 3.47 Fe C2A D:Hem147 4.31 Fe C1D D:Hem147 3.06 Fe C4A D:Hem147 3.05 Fe C4B D:Hem147 3.02 Fe C3A D:Hem147 4.28 Fe C4C D:Hem147 3.11 Fe C2B D:Hem147 4.21 Fe C1C D:Hem147 3.08 Fe C2C D:Hem147 4.30 Fe ND D:Hem147 2.05 Fe CHD D:Hem147 3.44 Fe C1B D:Hem147 3.02 Fe NB D:Hem147 2.02 Fe FE D:Hem147 0.00 Fe C3C D:Hem147 4.31 Fe C3B D:Hem147 4.23 Fe C4D D:Hem147 3.10 Fe C1A D:Hem147 3.10 interactive model: