Iron in PDB 2qss: Bovine Hemoglobin at pH 6.3

The structure of Bovine Hemoglobin at pH 6.3, PDB code: 2qss was solved by R.Aranda Iv, M.P.Richards, G.N.Phillips Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.63 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.999, 78.381, 109.247, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.5

The binding sites of Iron atom in the Bovine Hemoglobin at pH 6.3 (pdb code 2qss). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Bovine Hemoglobin at pH 6.3, PDB code: 2qss:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Bovine Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bovine Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:21.0 occ:1.00 FE A:HEM142 0.0 21.0 1.0 C A:CMO143 1.7 21.7 1.0 NB A:HEM142 2.0 18.5 1.0 NA A:HEM142 2.1 20.7 1.0 ND A:HEM142 2.1 19.3 1.0 NC A:HEM142 2.1 20.1 1.0 NE2 A:HIS87 2.1 23.6 1.0 O A:CMO143 2.7 25.5 1.0 C4A A:HEM142 3.1 21.3 1.0 C1B A:HEM142 3.1 20.6 1.0 C1A A:HEM142 3.1 22.3 1.0 C4B A:HEM142 3.1 18.9 1.0 C4C A:HEM142 3.1 19.1 1.0 CD2 A:HIS87 3.1 23.6 1.0 C1D A:HEM142 3.1 21.0 1.0 C1C A:HEM142 3.1 20.3 1.0 C4D A:HEM142 3.1 20.9 1.0 CE1 A:HIS87 3.1 23.8 1.0 CHB A:HEM142 3.4 20.6 1.0 CHA A:HEM142 3.4 22.1 1.0 CHC A:HEM142 3.4 20.6 1.0 CHD A:HEM142 3.4 19.6 1.0 ND1 A:HIS87 4.2 22.5 1.0 CG A:HIS87 4.2 22.4 1.0 NE2 A:HIS58 4.3 16.4 1.0 C3A A:HEM142 4.3 21.2 1.0 C2A A:HEM142 4.3 23.6 1.0 C3B A:HEM142 4.3 19.9 1.0 C2B A:HEM142 4.3 19.6 1.0 C3C A:HEM142 4.3 17.9 1.0 C2C A:HEM142 4.3 19.9 1.0 C3D A:HEM142 4.3 18.8 1.0 C2D A:HEM142 4.4 18.2 1.0 CE1 A:HIS58 4.8 19.0 1.0 CG2 A:VAL62 4.8 14.7 1.0

Iron binding site 2 out of 4 in the Bovine Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bovine Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe146 b:27.8 occ:1.00 FE B:HEM146 0.0 27.8 1.0 C B:CMO147 1.7 28.1 1.0 NE2 B:HIS91 1.9 9.4 1.0 NB B:HEM146 2.0 28.3 1.0 ND B:HEM146 2.1 28.7 1.0 NA B:HEM146 2.1 27.2 1.0 NC B:HEM146 2.1 25.9 1.0 O B:CMO147 2.7 30.0 1.0 CE1 B:HIS91 2.8 18.1 1.0 CD2 B:HIS91 3.0 15.6 1.0 C4C B:HEM146 3.0 25.7 1.0 C1D B:HEM146 3.0 27.6 1.0 C1B B:HEM146 3.1 28.5 1.0 C4A B:HEM146 3.1 29.8 1.0 C1C B:HEM146 3.1 25.4 1.0 C4B B:HEM146 3.1 28.6 1.0 C4D B:HEM146 3.1 28.5 1.0 C1A B:HEM146 3.1 30.8 1.0 CHD B:HEM146 3.4 27.5 1.0 CHB B:HEM146 3.4 29.3 1.0 CHC B:HEM146 3.5 27.4 1.0 CHA B:HEM146 3.5 29.7 1.0 ND1 B:HIS91 4.0 15.8 1.0 CG B:HIS91 4.1 17.6 1.0 C3C B:HEM146 4.3 21.7 1.0 NE2 B:HIS62 4.3 30.1 1.0 C2C B:HEM146 4.3 23.2 1.0 C2B B:HEM146 4.3 27.7 1.0 C2D B:HEM146 4.3 26.7 1.0 C3B B:HEM146 4.3 29.2 1.0 C3D B:HEM146 4.3 28.6 1.0 C3A B:HEM146 4.3 30.2 1.0 C2A B:HEM146 4.4 30.2 1.0 CG2 B:VAL66 4.8 28.5 0.5

Iron binding site 3 out of 4 in the Bovine Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Bovine Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:19.9 occ:1.00 FE C:HEM142 0.0 19.9 1.0 C C:CMO143 1.7 20.4 1.0 NE2 C:HIS87 2.0 11.3 1.0 NB C:HEM142 2.0 19.4 1.0 ND C:HEM142 2.0 18.9 1.0 NC C:HEM142 2.1 18.8 1.0 NA C:HEM142 2.1 18.9 1.0 O C:CMO143 2.7 25.9 1.0 CE1 C:HIS87 2.9 11.3 1.0 C1D C:HEM142 3.1 16.1 1.0 C4C C:HEM142 3.1 18.3 1.0 C1C C:HEM142 3.1 19.3 1.0 C4D C:HEM142 3.1 20.2 1.0 C1A C:HEM142 3.1 22.0 1.0 C4B C:HEM142 3.1 18.9 1.0 C4A C:HEM142 3.1 20.7 1.0 C1B C:HEM142 3.1 19.3 1.0 CD2 C:HIS87 3.1 14.2 1.0 CHA C:HEM142 3.4 21.0 1.0 CHC C:HEM142 3.4 20.7 1.0 CHD C:HEM142 3.4 17.2 1.0 CHB C:HEM142 3.5 19.6 1.0 ND1 C:HIS87 4.1 14.2 1.0 CG C:HIS87 4.2 13.5 1.0 NE2 C:HIS58 4.3 19.2 1.0 C3C C:HEM142 4.3 16.8 1.0 C3D C:HEM142 4.3 18.0 1.0 C2C C:HEM142 4.3 18.4 1.0 C2D C:HEM142 4.3 19.1 1.0 C3A C:HEM142 4.3 19.9 1.0 C3B C:HEM142 4.3 21.1 1.0 C2B C:HEM142 4.3 18.6 1.0 C2A C:HEM142 4.3 20.0 1.0 CE1 C:HIS58 4.7 21.5 1.0 CG2 C:VAL62 4.8 14.1 1.0

Iron binding site 4 out of 4 in the Bovine Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Bovine Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe146 b:23.2 occ:1.00 FE D:HEM146 0.0 23.2 1.0 C D:CMO147 1.7 23.7 1.0 NB D:HEM146 2.0 21.8 1.0 ND D:HEM146 2.1 21.9 1.0 NA D:HEM146 2.1 23.4 1.0 NC D:HEM146 2.1 22.8 1.0 NE2 D:HIS91 2.2 20.4 1.0 O D:CMO147 2.6 25.6 1.0 C4B D:HEM146 3.1 24.4 1.0 C1C D:HEM146 3.1 22.4 1.0 C1A D:HEM146 3.1 24.0 1.0 C4C D:HEM146 3.1 21.4 1.0 C4D D:HEM146 3.1 24.1 1.0 C1B D:HEM146 3.1 22.1 1.0 C4A D:HEM146 3.1 22.0 1.0 C1D D:HEM146 3.1 22.1 1.0 CD2 D:HIS91 3.1 22.4 1.0 CE1 D:HIS91 3.2 21.4 1.0 CHC D:HEM146 3.4 22.4 1.0 CHA D:HEM146 3.4 23.3 1.0 CHD D:HEM146 3.5 22.2 1.0 CHB D:HEM146 3.5 23.5 1.0 ND1 D:HIS91 4.3 21.7 1.0 CG D:HIS91 4.3 22.3 1.0 C2C D:HEM146 4.3 19.0 1.0 C3B D:HEM146 4.3 23.6 1.0 C3C D:HEM146 4.3 20.1 1.0 C2A D:HEM146 4.3 22.9 1.0 C2B D:HEM146 4.3 23.0 1.0 C3A D:HEM146 4.3 23.3 1.0 C3D D:HEM146 4.3 23.8 1.0 C2D D:HEM146 4.4 23.8 1.0 NE2 D:HIS62 4.4 27.2 1.0 CG2 D:VAL66 4.6 21.1 1.0 CE1 D:HIS62 4.8 26.5 1.0

R.Aranda, H.Cai, C.E.Worley, E.J.Levin, R.Li, J.S.Olson, G.N.Phillips, M.P.Richards. Structural Analysis of Fish Versus Mammalian Hemoglobins: Effect of the Heme Pocket Environment on Autooxidation and Hemin Loss. Proteins V. 75 217 2008.
ISSN: ISSN 0887-3585
PubMed: 18831041
DOI: 10.1002/PROT.22236