Iron in PDB 1a3o: Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin

The structure of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin, PDB code: 1a3o 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 (°)	62.440, 81.160, 53.320, 90.00, 99.65, 90.00
R / Rfree (%)	18 / 22.7

The binding sites of Iron atom in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin (pdb code 1a3o). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin, PDB code: 1a3o:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:17.5 occ:1.00 FE A:HEM142 0.0 17.5 1.0 NA A:HEM142 2.0 17.6 1.0 ND A:HEM142 2.0 17.2 1.0 NC A:HEM142 2.0 16.4 1.0 NB A:HEM142 2.0 17.0 1.0 NE2 A:HIS87 2.2 16.2 1.0 C4A A:HEM142 3.0 19.5 1.0 C1C A:HEM142 3.0 11.9 1.0 C1A A:HEM142 3.0 20.6 1.0 C4C A:HEM142 3.0 16.4 1.0 C1D A:HEM142 3.1 14.4 1.0 C4B A:HEM142 3.1 15.4 1.0 C4D A:HEM142 3.1 15.1 1.0 CE1 A:HIS87 3.1 15.8 1.0 C1B A:HEM142 3.1 16.4 1.0 CD2 A:HIS87 3.3 16.8 1.0 CHB A:HEM142 3.4 17.2 1.0 CHC A:HEM142 3.4 13.4 1.0 CHA A:HEM142 3.5 17.2 1.0 CHD A:HEM142 3.5 12.3 1.0 NE2 A:HIS58 4.1 21.5 1.0 ND1 A:HIS87 4.2 17.3 1.0 C2C A:HEM142 4.3 17.4 1.0 C3D A:HEM142 4.3 18.7 1.0 C3C A:HEM142 4.3 13.0 1.0 C2A A:HEM142 4.3 20.8 1.0 C3A A:HEM142 4.3 18.0 1.0 C2D A:HEM142 4.3 16.7 1.0 C2B A:HEM142 4.3 15.7 1.0 C3B A:HEM142 4.3 16.5 1.0 CG A:HIS87 4.4 18.2 1.0 CE1 A:HIS58 4.4 17.9 1.0 CD1 A:LEU91 4.6 20.3 1.0

Iron binding site 2 out of 4 in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:16.4 occ:1.00 FE B:HEM147 0.0 16.4 1.0 NA B:HEM147 2.0 15.5 1.0 NB B:HEM147 2.0 19.1 1.0 ND B:HEM147 2.0 17.3 1.0 NC B:HEM147 2.0 15.8 1.0 NE2 B:HIS92 2.2 17.5 1.0 C4C B:HEM147 3.0 16.1 1.0 C1C B:HEM147 3.0 13.1 1.0 C4A B:HEM147 3.0 18.8 1.0 C1B B:HEM147 3.0 16.4 1.0 C1A B:HEM147 3.0 17.4 1.0 C4D B:HEM147 3.0 13.5 1.0 C1D B:HEM147 3.1 14.8 1.0 C4B B:HEM147 3.1 16.5 1.0 CE1 B:HIS92 3.1 17.0 1.0 CD2 B:HIS92 3.3 16.0 1.0 CHB B:HEM147 3.4 16.2 1.0 CHA B:HEM147 3.4 16.9 1.0 CHD B:HEM147 3.4 14.8 1.0 CHC B:HEM147 3.4 15.8 1.0 CG2 B:VAL67 4.1 19.4 1.0 NE2 B:HIS63 4.2 21.1 1.0 C2B B:HEM147 4.2 17.1 1.0 C2C B:HEM147 4.3 14.4 1.0 C2A B:HEM147 4.3 15.9 1.0 C3D B:HEM147 4.3 18.7 1.0 C3A B:HEM147 4.3 16.8 1.0 C3B B:HEM147 4.3 18.0 1.0 C3C B:HEM147 4.3 14.3 1.0 C2D B:HEM147 4.3 19.4 1.0 ND1 B:HIS92 4.3 17.5 1.0 CG B:HIS92 4.4 17.4 1.0 CE1 B:HIS63 4.8 20.4 1.0 CD1 B:LEU96 4.9 12.2 1.0

Iron binding site 3 out of 4 in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:18.9 occ:1.00 FE C:HEM142 0.0 18.9 1.0 NA C:HEM142 2.0 17.4 1.0 ND C:HEM142 2.0 18.7 1.0 NC C:HEM142 2.0 16.6 1.0 NB C:HEM142 2.1 16.5 1.0 NE2 C:HIS87 2.2 20.6 1.0 C4D C:HEM142 3.0 18.9 1.0 C1A C:HEM142 3.0 17.9 1.0 C4A C:HEM142 3.1 18.1 1.0 CE1 C:HIS87 3.1 17.4 1.0 C1C C:HEM142 3.1 18.3 1.0 C4C C:HEM142 3.1 16.2 1.0 C1B C:HEM142 3.1 17.3 1.0 C4B C:HEM142 3.1 17.6 1.0 C1D C:HEM142 3.1 18.8 1.0 CD2 C:HIS87 3.3 16.1 1.0 CHA C:HEM142 3.4 17.5 1.0 CHB C:HEM142 3.5 16.4 1.0 O C:HOH148 3.5 19.8 1.0 CHC C:HEM142 3.5 17.3 1.0 CHD C:HEM142 3.5 18.4 1.0 ND1 C:HIS87 4.2 17.8 1.0 C2A C:HEM142 4.3 18.5 1.0 C3D C:HEM142 4.3 19.5 1.0 C3A C:HEM142 4.3 17.7 1.0 C2C C:HEM142 4.3 17.0 1.0 C2D C:HEM142 4.3 17.9 1.0 C2B C:HEM142 4.3 19.0 1.0 C3C C:HEM142 4.3 15.1 1.0 C3B C:HEM142 4.3 17.1 1.0 CG C:HIS87 4.4 16.1 1.0 CE1 C:HIS58 4.5 22.7 1.0 NE2 C:HIS58 4.6 23.0 1.0 CD1 C:LEU91 4.7 22.5 1.0

Iron binding site 4 out of 4 in the Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Artificial Mutant (Alpha Y42H) of Deoxy Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:17.0 occ:1.00 FE D:HEM147 0.0 17.0 1.0 NA D:HEM147 2.0 14.3 1.0 NC D:HEM147 2.0 16.4 1.0 ND D:HEM147 2.0 16.8 1.0 NB D:HEM147 2.0 15.5 1.0 NE2 D:HIS92 2.2 15.9 1.0 C1B D:HEM147 3.0 14.3 1.0 C1A D:HEM147 3.0 16.4 1.0 C4C D:HEM147 3.0 14.2 1.0 C4A D:HEM147 3.0 15.8 1.0 C1D D:HEM147 3.1 16.0 1.0 C4B D:HEM147 3.1 14.4 1.0 C1C D:HEM147 3.1 15.7 1.0 C4D D:HEM147 3.1 15.4 1.0 CE1 D:HIS92 3.1 18.4 1.0 CD2 D:HIS92 3.3 18.0 1.0 CHB D:HEM147 3.4 16.4 1.0 CHD D:HEM147 3.4 14.3 1.0 CHA D:HEM147 3.4 16.9 1.0 CHC D:HEM147 3.5 16.7 1.0 CG2 D:VAL67 4.0 20.2 1.0 NE2 D:HIS63 4.2 20.4 1.0 C2B D:HEM147 4.2 13.5 1.0 C2A D:HEM147 4.3 18.6 1.0 C3A D:HEM147 4.3 17.4 1.0 C3B D:HEM147 4.3 16.6 1.0 C2D D:HEM147 4.3 17.9 1.0 ND1 D:HIS92 4.3 17.3 1.0 C2C D:HEM147 4.3 17.2 1.0 C3C D:HEM147 4.3 17.4 1.0 C3D D:HEM147 4.3 19.0 1.0 CG D:HIS92 4.4 16.5 1.0 CE1 D:HIS63 4.6 22.7 1.0 CD1 D:LEU96 4.9 17.4 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