Iron in PDB 1b86: Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex

The structure of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex, PDB code: 1b86 was solved by V.Richard, G.G.Dodson, Y.Mauguen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.50
Space group	P 21 21 2 A
Cell size a, b, c (Å), α, β, γ (°)	96.300, 98.080, 65.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / n/a

The binding sites of Iron atom in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex (pdb code 1b86). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex, PDB code: 1b86:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:12.0 occ:1.00 FE A:HEM143 0.0 12.0 1.0 O1 A:OXY144 1.9 21.9 1.0 NA A:HEM143 2.0 6.0 1.0 ND A:HEM143 2.0 11.4 1.0 NB A:HEM143 2.0 7.9 1.0 NC A:HEM143 2.1 7.4 1.0 NE2 A:HIS87 2.1 4.6 1.0 O2 A:OXY144 2.8 26.4 1.0 C1A A:HEM143 3.0 9.4 1.0 C4D A:HEM143 3.0 6.7 1.0 C1B A:HEM143 3.0 20.0 1.0 C4A A:HEM143 3.1 14.4 1.0 C4B A:HEM143 3.1 19.4 1.0 CE1 A:HIS87 3.1 31.1 1.0 C4C A:HEM143 3.1 21.9 1.0 C1D A:HEM143 3.1 19.1 1.0 C1C A:HEM143 3.1 31.6 1.0 CD2 A:HIS87 3.2 6.6 1.0 CHA A:HEM143 3.2 12.6 1.0 CHC A:HEM143 3.5 21.6 1.0 CHB A:HEM143 3.5 11.1 1.0 CHD A:HEM143 3.6 20.8 1.0 C2A A:HEM143 4.2 6.9 1.0 NE2 A:HIS58 4.2 24.5 1.0 C3D A:HEM143 4.2 45.1 1.0 C3A A:HEM143 4.3 10.8 1.0 C2B A:HEM143 4.3 19.4 1.0 ND1 A:HIS87 4.3 15.2 1.0 C3B A:HEM143 4.3 10.5 1.0 C2D A:HEM143 4.3 16.0 1.0 C2C A:HEM143 4.4 3.5 1.0 C3C A:HEM143 4.4 19.2 1.0 CG A:HIS87 4.4 11.5 1.0 CE1 A:HIS58 4.4 10.0 1.0 CD1 A:LEU91 4.5 21.8 1.0

Iron binding site 2 out of 4 in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe291 b:8.5 occ:1.00 FE B:HEM291 0.0 8.5 1.0 ND B:HEM291 2.0 6.1 1.0 NC B:HEM291 2.0 1.0 1.0 NA B:HEM291 2.0 5.4 1.0 NB B:HEM291 2.0 5.8 1.0 NE2 B:HIS235 2.1 7.2 1.0 O B:HOH126 2.5 26.1 1.0 C1D B:HEM291 3.0 7.7 1.0 C4D B:HEM291 3.0 15.0 1.0 C1A B:HEM291 3.0 10.9 1.0 C1C B:HEM291 3.1 8.4 1.0 C4C B:HEM291 3.1 5.7 1.0 C4B B:HEM291 3.1 7.9 1.0 C4A B:HEM291 3.1 1.5 1.0 C1B B:HEM291 3.1 11.8 1.0 CE1 B:HIS235 3.1 4.9 1.0 CD2 B:HIS235 3.3 3.3 1.0 CHD B:HEM291 3.4 10.2 1.0 CHC B:HEM291 3.4 7.0 1.0 CHA B:HEM291 3.5 27.9 1.0 CHB B:HEM291 3.5 12.5 1.0 CG2 B:VAL210 4.1 7.8 1.0 NE2 B:HIS206 4.1 24.4 1.0 C2D B:HEM291 4.2 10.9 1.0 C3D B:HEM291 4.2 11.8 1.0 C2A B:HEM291 4.3 1.1 1.0 ND1 B:HIS235 4.3 7.8 1.0 C3B B:HEM291 4.3 14.3 1.0 C2C B:HEM291 4.3 6.1 1.0 C3A B:HEM291 4.3 7.8 1.0 C3C B:HEM291 4.3 11.6 1.0 C2B B:HEM291 4.3 14.0 1.0 CG B:HIS235 4.4 8.8 1.0 CE1 B:HIS206 4.5 16.7 1.0

Iron binding site 3 out of 4 in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe543 b:12.1 occ:1.00 FE C:HEM543 0.0 12.1 1.0 NC C:HEM543 2.0 14.2 1.0 NB C:HEM543 2.0 6.2 1.0 NA C:HEM543 2.0 1.0 1.0 ND C:HEM543 2.0 11.5 1.0 O1 C:OXY544 2.0 15.2 1.0 NE2 C:HIS487 2.1 18.4 1.0 C1C C:HEM543 3.0 14.5 1.0 C1B C:HEM543 3.0 16.8 1.0 C4D C:HEM543 3.0 13.7 1.0 C4C C:HEM543 3.0 7.2 1.0 C4B C:HEM543 3.0 7.0 1.0 CE1 C:HIS487 3.1 14.6 1.0 C4A C:HEM543 3.1 10.0 1.0 C1A C:HEM543 3.1 11.7 1.0 C1D C:HEM543 3.1 10.2 1.0 O2 C:OXY544 3.1 17.9 1.0 CD2 C:HIS487 3.3 2.9 1.0 CHA C:HEM543 3.4 12.8 1.0 CHB C:HEM543 3.5 10.7 1.0 CHC C:HEM543 3.5 10.1 1.0 CHD C:HEM543 3.5 12.4 1.0 C2C C:HEM543 4.2 10.2 1.0 C2B C:HEM543 4.3 12.0 1.0 C3C C:HEM543 4.3 11.9 1.0 ND1 C:HIS487 4.3 13.7 1.0 C3B C:HEM543 4.3 18.1 1.0 C3D C:HEM543 4.3 7.0 1.0 C2D C:HEM543 4.3 15.0 1.0 C3A C:HEM543 4.3 15.6 1.0 C2A C:HEM543 4.3 12.4 1.0 NE2 C:HIS458 4.4 30.5 1.0 CG C:HIS487 4.4 3.8 1.0 CD1 C:LEU491 4.6 15.7 1.0 CE1 C:HIS458 4.7 11.9 1.0

Iron binding site 4 out of 4 in the Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe691 b:15.3 occ:1.00 FE D:HEM691 0.0 15.3 1.0 NC D:HEM691 2.0 24.9 1.0 ND D:HEM691 2.0 8.6 1.0 NA D:HEM691 2.0 25.8 1.0 NB D:HEM691 2.0 5.9 1.0 NE2 D:HIS635 2.1 9.6 1.0 O D:HOH127 2.2 27.4 1.0 CE1 D:HIS635 2.8 9.8 1.0 C4C D:HEM691 3.0 9.9 1.0 C1D D:HEM691 3.0 26.3 1.0 C1C D:HEM691 3.0 8.6 1.0 C4B D:HEM691 3.0 9.8 1.0 C4A D:HEM691 3.0 30.4 1.0 C1B D:HEM691 3.0 21.3 1.0 C4D D:HEM691 3.0 17.6 1.0 C1A D:HEM691 3.1 31.3 1.0 CD2 D:HIS635 3.3 17.3 1.0 CHD D:HEM691 3.4 11.5 1.0 CHC D:HEM691 3.4 12.2 1.0 CHB D:HEM691 3.5 24.8 1.0 CHA D:HEM691 3.5 13.3 1.0 ND1 D:HIS635 4.0 10.5 1.0 NE2 D:HIS606 4.1 25.9 1.0 CG2 D:VAL610 4.2 26.7 1.0 C3C D:HEM691 4.2 6.6 1.0 C3D D:HEM691 4.2 15.7 1.0 C2C D:HEM691 4.2 7.7 1.0 C2D D:HEM691 4.2 10.4 1.0 C3B D:HEM691 4.2 26.2 1.0 C2B D:HEM691 4.2 22.6 1.0 C3A D:HEM691 4.3 31.0 1.0 C2A D:HEM691 4.3 22.1 1.0 CG D:HIS635 4.3 20.1 1.0 CE1 D:HIS606 4.4 18.7 1.0 CD1 D:LEU639 5.0 14.3 1.0

V.Richard, G.G.Dodson, Y.Mauguen. Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex Low-Salt Structure at 2.5 A Resolution. J.Mol.Biol. V. 233 270 1993.
ISSN: ISSN 0022-2836
PubMed: 8377203
DOI: 10.1006/JMBI.1993.1505