Iron in PDB 3s65: Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures

The structure of Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures, PDB code: 3s65 was solved by N.Shibayama, K.Sugiyama, S.Y.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.40 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.784, 58.748, 172.869, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 30.5

The binding sites of Iron atom in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures (pdb code 3s65). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures, PDB code: 3s65:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:41.4 occ:1.00 FE A:HEM142 0.0 41.4 1.0 C A:CMO143 1.8 56.5 1.0 NB A:HEM142 1.8 14.9 1.0 ND A:HEM142 1.9 38.6 1.0 NA A:HEM142 2.1 38.4 1.0 NC A:HEM142 2.1 34.6 1.0 NE2 A:HIS87 2.2 47.2 1.0 C4B A:HEM142 2.8 33.5 1.0 C4D A:HEM142 2.8 43.4 1.0 O A:CMO143 3.0 46.1 1.0 C1B A:HEM142 3.0 39.9 1.0 C1D A:HEM142 3.0 43.0 1.0 C1A A:HEM142 3.0 36.8 1.0 CD2 A:HIS87 3.0 48.5 1.0 C1C A:HEM142 3.1 28.4 1.0 C4C A:HEM142 3.2 37.2 1.0 C4A A:HEM142 3.2 39.5 1.0 CE1 A:HIS87 3.2 53.5 1.0 CHA A:HEM142 3.3 40.8 1.0 CHC A:HEM142 3.3 33.8 1.0 CHD A:HEM142 3.5 39.2 1.0 CHB A:HEM142 3.6 38.7 1.0 C3B A:HEM142 4.0 30.3 1.0 C3D A:HEM142 4.1 46.3 1.0 C2B A:HEM142 4.1 27.4 1.0 C2D A:HEM142 4.2 33.8 1.0 CG A:HIS87 4.2 46.3 1.0 C2A A:HEM142 4.3 46.7 1.0 ND1 A:HIS87 4.3 49.5 1.0 C3A A:HEM142 4.4 40.7 1.0 C2C A:HEM142 4.4 28.4 1.0 C3C A:HEM142 4.4 31.4 1.0 CE1 A:HIS58 4.6 63.2 1.0

Iron binding site 2 out of 4 in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:51.0 occ:1.00 FE B:HEM147 0.0 51.0 1.0 C B:CMO148 1.8 64.4 1.0 NA B:HEM147 2.1 62.5 1.0 NC B:HEM147 2.1 46.0 1.0 ND B:HEM147 2.1 59.0 1.0 NB B:HEM147 2.1 57.0 1.0 NE2 B:HIS92 2.3 60.9 1.0 O B:CMO148 3.0 61.0 1.0 C1A B:HEM147 3.0 64.8 1.0 C4D B:HEM147 3.0 61.8 1.0 C1C B:HEM147 3.0 44.6 1.0 C4B B:HEM147 3.1 51.3 1.0 C4C B:HEM147 3.1 52.6 1.0 C4A B:HEM147 3.1 60.1 1.0 C1D B:HEM147 3.1 59.7 1.0 C1B B:HEM147 3.1 52.5 1.0 CD2 B:HIS92 3.2 62.9 1.0 CE1 B:HIS92 3.3 62.7 1.0 CHA B:HEM147 3.4 60.8 1.0 CHC B:HEM147 3.4 45.2 1.0 CHD B:HEM147 3.5 58.8 1.0 CHB B:HEM147 3.5 55.4 1.0 C2C B:HEM147 4.2 50.5 1.0 C2A B:HEM147 4.3 66.0 1.0 C3C B:HEM147 4.3 44.7 1.0 C3D B:HEM147 4.3 64.1 1.0 C3A B:HEM147 4.3 61.9 1.0 C2D B:HEM147 4.3 60.4 1.0 C3B B:HEM147 4.3 53.9 1.0 C2B B:HEM147 4.3 51.9 1.0 CG B:HIS92 4.4 62.7 1.0 ND1 B:HIS92 4.4 63.9 1.0 NE2 B:HIS63 4.5 97.7 1.0

Iron binding site 3 out of 4 in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:47.9 occ:1.00 FE C:HEM142 0.0 47.9 1.0 C C:CMO143 1.8 46.9 1.0 NB C:HEM142 1.9 22.2 1.0 ND C:HEM142 1.9 44.1 1.0 NC C:HEM142 2.0 42.5 1.0 NA C:HEM142 2.2 47.2 1.0 NE2 C:HIS87 2.3 68.2 1.0 C4B C:HEM142 2.8 35.8 1.0 C4D C:HEM142 2.8 47.6 1.0 C1C C:HEM142 2.9 28.9 1.0 O C:CMO143 3.0 44.7 1.0 C1A C:HEM142 3.0 43.8 1.0 C1D C:HEM142 3.1 47.7 1.0 CE1 C:HIS87 3.1 70.5 1.0 C4C C:HEM142 3.1 39.0 1.0 C1B C:HEM142 3.1 39.6 1.0 CHC C:HEM142 3.2 27.2 1.0 CHA C:HEM142 3.2 44.4 1.0 C4A C:HEM142 3.3 44.7 1.0 CD2 C:HIS87 3.4 67.5 1.0 CHD C:HEM142 3.5 52.8 1.0 CHB C:HEM142 3.7 40.4 1.0 C3B C:HEM142 4.1 30.9 1.0 C3D C:HEM142 4.1 47.8 1.0 C2C C:HEM142 4.2 33.7 1.0 C2B C:HEM142 4.2 23.5 1.0 C2D C:HEM142 4.2 40.1 1.0 C3C C:HEM142 4.3 28.0 1.0 ND1 C:HIS87 4.3 76.0 1.0 C2A C:HEM142 4.3 50.3 1.0 CG C:HIS87 4.4 70.9 1.0 C3A C:HEM142 4.4 46.5 1.0

Iron binding site 4 out of 4 in the Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Lys) in the R2 Quaternary Structures within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:53.1 occ:1.00 FE D:HEM147 0.0 53.1 1.0 C D:CMO148 1.7 51.7 1.0 NB D:HEM147 2.0 52.1 1.0 NA D:HEM147 2.1 64.0 1.0 NC D:HEM147 2.1 50.8 1.0 ND D:HEM147 2.1 56.9 1.0 NE2 D:HIS92 2.1 76.3 1.0 CE1 D:HIS92 2.9 79.1 1.0 O D:CMO148 2.9 54.6 1.0 C4B D:HEM147 3.0 49.1 1.0 C1A D:HEM147 3.1 60.2 1.0 C1B D:HEM147 3.1 52.7 1.0 C4A D:HEM147 3.1 68.6 1.0 C1C D:HEM147 3.1 41.9 1.0 C4D D:HEM147 3.1 57.0 1.0 C4C D:HEM147 3.1 49.0 1.0 C1D D:HEM147 3.2 59.1 1.0 CD2 D:HIS92 3.3 72.1 1.0 CHC D:HEM147 3.4 38.5 1.0 CHA D:HEM147 3.4 53.9 1.0 CHB D:HEM147 3.5 63.8 1.0 CHD D:HEM147 3.5 55.0 1.0 ND1 D:HIS92 4.0 74.3 1.0 CG D:HIS92 4.3 71.0 1.0 C3B D:HEM147 4.3 50.3 1.0 C2B D:HEM147 4.3 50.5 1.0 C2A D:HEM147 4.3 69.2 1.0 C3A D:HEM147 4.3 70.1 1.0 C2C D:HEM147 4.3 46.6 1.0 C3C D:HEM147 4.3 37.1 1.0 C3D D:HEM147 4.3 58.7 1.0 C2D D:HEM147 4.4 55.8 1.0 NE2 D:HIS63 4.6 74.5 1.0

N.Shibayama, K.Sugiyama, S.Y.Park. Structures and Oxygen Affinities of Crystalline Human Hemoglobin C (BETA6 Glu->Lys) in the R and R2 Quaternary Structure To Be Published.