Iron in PDB 1a3n: Deoxy Human Hemoglobin

The structure of Deoxy Human Hemoglobin, PDB code: 1a3n was solved by J.Tame, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.650, 82.430, 53.530, 90.00, 99.61, 90.00
R / Rfree (%)	17.1 / 22

The binding sites of Iron atom in the Deoxy Human Hemoglobin (pdb code 1a3n). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Deoxy Human Hemoglobin, PDB code: 1a3n:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Deoxy Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxy Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:11.6 occ:1.00 FE A:HEM142 0.0 11.6 1.0 NC A:HEM142 2.0 8.4 1.0 ND A:HEM142 2.0 10.6 1.0 NB A:HEM142 2.0 11.3 1.0 NA A:HEM142 2.1 13.5 1.0 NE2 A:HIS87 2.2 10.8 1.0 C1D A:HEM142 3.0 8.2 1.0 C1C A:HEM142 3.0 7.5 1.0 C4C A:HEM142 3.1 9.4 1.0 C4D A:HEM142 3.1 10.2 1.0 C4B A:HEM142 3.1 9.9 1.0 C1B A:HEM142 3.1 12.6 1.0 C1A A:HEM142 3.1 12.4 1.0 C4A A:HEM142 3.1 14.6 1.0 CE1 A:HIS87 3.1 10.8 1.0 CD2 A:HIS87 3.3 10.2 1.0 CHA A:HEM142 3.4 12.7 1.0 CHD A:HEM142 3.5 7.9 1.0 CHC A:HEM142 3.5 9.9 1.0 CHB A:HEM142 3.5 15.6 1.0 CE1 A:HIS58 4.2 15.8 1.0 C2D A:HEM142 4.3 11.3 1.0 C3D A:HEM142 4.3 10.9 1.0 C3C A:HEM142 4.3 8.2 1.0 C2C A:HEM142 4.3 9.0 1.0 ND1 A:HIS87 4.3 10.7 1.0 C2B A:HEM142 4.3 13.1 1.0 C3B A:HEM142 4.3 11.7 1.0 NE2 A:HIS58 4.3 16.0 1.0 C2A A:HEM142 4.3 13.3 1.0 C3A A:HEM142 4.4 14.8 1.0 CG A:HIS87 4.4 12.1 1.0 CD1 A:LEU91 4.5 11.4 1.0

Iron binding site 2 out of 4 in the Deoxy Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxy Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:12.6 occ:1.00 FE B:HEM147 0.0 12.6 1.0 NB B:HEM147 2.0 11.3 1.0 NA B:HEM147 2.0 12.8 1.0 ND B:HEM147 2.1 11.3 1.0 NC B:HEM147 2.1 11.8 1.0 NE2 B:HIS92 2.3 12.6 1.0 C1B B:HEM147 3.0 9.9 1.0 C4A B:HEM147 3.1 14.2 1.0 C1A B:HEM147 3.1 15.3 1.0 C4B B:HEM147 3.1 10.6 1.0 C1D B:HEM147 3.1 13.2 1.0 C1C B:HEM147 3.1 9.6 1.0 C4D B:HEM147 3.1 12.5 1.0 CE1 B:HIS92 3.1 11.2 1.0 C4C B:HEM147 3.1 10.1 1.0 CD2 B:HIS92 3.3 7.9 1.0 CHB B:HEM147 3.4 10.8 1.0 CHA B:HEM147 3.5 12.7 1.0 CHC B:HEM147 3.5 11.4 1.0 CHD B:HEM147 3.5 9.5 1.0 CG2 B:VAL67 4.1 11.0 1.0 NE2 B:HIS63 4.2 14.4 1.0 C2B B:HEM147 4.2 10.0 1.0 C3B B:HEM147 4.3 9.1 1.0 C2A B:HEM147 4.3 15.2 1.0 C3A B:HEM147 4.3 14.8 1.0 ND1 B:HIS92 4.3 10.2 1.0 C3D B:HEM147 4.3 12.1 1.0 C2D B:HEM147 4.3 13.3 1.0 C2C B:HEM147 4.3 10.8 1.0 C3C B:HEM147 4.4 10.7 1.0 CG B:HIS92 4.4 9.0 1.0 CE1 B:HIS63 4.8 15.2 1.0 CD1 B:LEU96 4.9 11.8 1.0

Iron binding site 3 out of 4 in the Deoxy Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxy Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:14.2 occ:1.00 FE C:HEM142 0.0 14.2 1.0 NC C:HEM142 2.0 13.0 1.0 ND C:HEM142 2.0 10.8 1.0 NB C:HEM142 2.0 14.1 1.0 NA C:HEM142 2.1 11.9 1.0 NE2 C:HIS87 2.4 12.8 1.0 C4B C:HEM142 3.0 12.9 1.0 C4D C:HEM142 3.0 13.2 1.0 C1C C:HEM142 3.1 12.6 1.0 C1A C:HEM142 3.1 12.0 1.0 C4C C:HEM142 3.1 8.0 1.0 C1D C:HEM142 3.1 10.0 1.0 C1B C:HEM142 3.1 14.0 1.0 C4A C:HEM142 3.1 13.6 1.0 CE1 C:HIS87 3.3 13.1 1.0 O C:HOH171 3.4 20.7 1.0 CHC C:HEM142 3.4 10.3 1.0 CD2 C:HIS87 3.4 12.0 1.0 CHA C:HEM142 3.4 12.4 1.0 CHD C:HEM142 3.5 8.7 1.0 CHB C:HEM142 3.5 12.8 1.0 C3B C:HEM142 4.3 14.0 1.0 C3D C:HEM142 4.3 11.3 1.0 C2C C:HEM142 4.3 9.7 1.0 C2D C:HEM142 4.3 11.3 1.0 C2B C:HEM142 4.3 14.2 1.0 C3C C:HEM142 4.3 10.0 1.0 C2A C:HEM142 4.3 15.4 1.0 C3A C:HEM142 4.3 14.9 1.0 CE1 C:HIS58 4.4 18.3 1.0 CD1 C:LEU91 4.4 13.0 1.0 ND1 C:HIS87 4.4 10.8 1.0 NE2 C:HIS58 4.5 14.3 1.0 CG C:HIS87 4.5 12.3 1.0

Iron binding site 4 out of 4 in the Deoxy Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxy Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:11.7 occ:1.00 FE D:HEM147 0.0 11.7 1.0 NA D:HEM147 2.0 9.5 1.0 NB D:HEM147 2.0 11.7 1.0 ND D:HEM147 2.0 12.9 1.0 NC D:HEM147 2.0 11.3 1.0 NE2 D:HIS92 2.2 11.2 1.0 C4A D:HEM147 3.0 9.2 1.0 C1B D:HEM147 3.0 10.1 1.0 C1A D:HEM147 3.0 12.5 1.0 CE1 D:HIS92 3.1 11.1 1.0 C4B D:HEM147 3.1 10.1 1.0 C4D D:HEM147 3.1 12.2 1.0 C1D D:HEM147 3.1 11.7 1.0 C1C D:HEM147 3.1 9.9 1.0 C4C D:HEM147 3.1 13.2 1.0 CD2 D:HIS92 3.4 12.6 1.0 CHB D:HEM147 3.4 11.7 1.0 CHA D:HEM147 3.5 11.1 1.0 CHC D:HEM147 3.5 13.9 1.0 CHD D:HEM147 3.5 11.1 1.0 CG2 D:VAL67 3.9 12.4 1.0 NE2 D:HIS63 4.2 15.9 1.0 C2B D:HEM147 4.3 10.3 1.0 C3A D:HEM147 4.3 10.4 1.0 C2A D:HEM147 4.3 10.1 1.0 ND1 D:HIS92 4.3 11.5 1.0 C3B D:HEM147 4.3 10.4 1.0 C2D D:HEM147 4.3 11.9 1.0 C3D D:HEM147 4.3 11.0 1.0 C2C D:HEM147 4.3 10.6 1.0 C3C D:HEM147 4.3 12.5 1.0 CG D:HIS92 4.4 14.4 1.0 CE1 D:HIS63 4.5 16.4 1.0

J.R.Tame, B.Vallone. The Structures of Deoxy Human Haemoglobin and the Mutant Hb TYRALPHA42HIS at 120 K. Acta Crystallogr.,Sect.D V. 56 805 2000.
ISSN: ISSN 0907-4449
PubMed: 10930827
DOI: 10.1107/S0907444900006387