Iron in PDB 1hac: Crosslinked Haemoglobin

The structure of Crosslinked Haemoglobin, PDB code: 1hac was solved by M.A.Schumacher, M.M.Dixon, R.Kluger, R.T.Jones, R.G.Brennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.840, 87.110, 97.630, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

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

Iron binding site 1 out of 4 in the Crosslinked Haemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crosslinked Haemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:12.8 occ:1.00 FE A:HEM200 0.0 12.8 1.0 C A:CMO201 1.9 10.2 1.0 NA A:HEM200 2.0 11.9 1.0 NB A:HEM200 2.0 8.2 1.0 NC A:HEM200 2.0 1.1 1.0 ND A:HEM200 2.1 7.4 1.0 NE2 A:HIS87 2.2 1.2 1.0 C1A A:HEM200 3.0 33.5 1.0 C4A A:HEM200 3.0 27.7 1.0 C4B A:HEM200 3.0 2.8 1.0 C4C A:HEM200 3.1 1.0 1.0 C1B A:HEM200 3.1 6.0 1.0 C1C A:HEM200 3.1 33.7 1.0 C4D A:HEM200 3.1 23.6 1.0 C1D A:HEM200 3.1 4.0 1.0 CE1 A:HIS87 3.1 1.7 1.0 O A:CMO201 3.1 0.0 1.0 CD2 A:HIS87 3.2 4.0 1.0 CHD A:HEM200 3.4 1.6 1.0 CHA A:HEM200 3.4 1.0 1.0 CHB A:HEM200 3.4 1.0 1.0 CHC A:HEM200 3.4 11.1 1.0 NE2 A:HIS58 4.2 27.7 1.0 C2A A:HEM200 4.2 10.7 1.0 ND1 A:HIS87 4.2 8.9 1.0 C3A A:HEM200 4.2 38.5 1.0 C3D A:HEM200 4.3 20.5 1.0 C3B A:HEM200 4.3 36.0 1.0 C3C A:HEM200 4.3 12.3 1.0 C2B A:HEM200 4.3 7.0 1.0 C2C A:HEM200 4.3 11.1 1.0 C2D A:HEM200 4.3 9.1 1.0 CG A:HIS87 4.3 10.0 1.0 CE1 A:HIS58 4.9 26.5 1.0

Iron binding site 2 out of 4 in the Crosslinked Haemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crosslinked Haemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:33.4 occ:1.00 FE B:HEM200 0.0 33.4 1.0 C B:CMO201 1.9 49.3 1.0 NC B:HEM200 2.0 1.0 1.0 ND B:HEM200 2.0 39.3 1.0 NA B:HEM200 2.0 63.9 1.0 NB B:HEM200 2.0 22.9 1.0 NE2 B:HIS92 2.2 34.1 1.0 O B:CMO201 2.4 33.4 1.0 C4C B:HEM200 3.0 16.0 1.0 C1C B:HEM200 3.0 78.7 1.0 C1A B:HEM200 3.0 44.5 1.0 C4B B:HEM200 3.1 1.0 1.0 C4D B:HEM200 3.1 24.2 1.0 C1D B:HEM200 3.1 59.6 1.0 C4A B:HEM200 3.1 44.2 1.0 C1B B:HEM200 3.1 16.8 1.0 CE1 B:HIS92 3.1 34.3 1.0 CD2 B:HIS92 3.2 34.1 1.0 CHC B:HEM200 3.4 13.2 1.0 CHD B:HEM200 3.4 19.4 1.0 CHA B:HEM200 3.4 14.5 1.0 CHB B:HEM200 3.5 29.6 1.0 ND1 B:HIS92 4.2 37.2 1.0 C3C B:HEM200 4.3 22.9 1.0 C2C B:HEM200 4.3 40.1 1.0 C3B B:HEM200 4.3 14.0 1.0 C3D B:HEM200 4.3 41.6 1.0 CG B:HIS92 4.3 37.1 1.0 C2A B:HEM200 4.3 96.8 1.0 C3A B:HEM200 4.3 34.6 1.0 C2B B:HEM200 4.3 88.8 1.0 C2D B:HEM200 4.3 27.0 1.0 NE2 B:HIS63 4.4 52.9 1.0 CG2 B:VAL67 4.6 31.4 1.0

Iron binding site 3 out of 4 in the Crosslinked Haemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crosslinked Haemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe200 b:23.1 occ:1.00 FE C:HEM200 0.0 23.1 1.0 C C:CMO201 1.9 1.0 1.0 NB C:HEM200 2.0 40.3 1.0 NA C:HEM200 2.0 18.8 1.0 ND C:HEM200 2.0 21.5 1.0 NC C:HEM200 2.0 4.3 1.0 NE2 C:HIS87 2.1 14.7 1.0 CE1 C:HIS87 2.9 14.1 1.0 C4D C:HEM200 3.0 21.0 1.0 O C:CMO201 3.0 65.4 1.0 C4B C:HEM200 3.0 1.0 1.0 C1B C:HEM200 3.0 13.2 1.0 C4A C:HEM200 3.0 31.1 1.0 C1A C:HEM200 3.0 35.1 1.0 C4C C:HEM200 3.0 4.3 1.0 C1C C:HEM200 3.1 21.5 1.0 C1D C:HEM200 3.1 17.9 1.0 CD2 C:HIS87 3.2 15.5 1.0 CHC C:HEM200 3.4 17.0 1.0 CHA C:HEM200 3.4 1.2 1.0 CHB C:HEM200 3.4 1.8 1.0 CHD C:HEM200 3.4 40.3 1.0 ND1 C:HIS87 4.1 14.9 1.0 C3D C:HEM200 4.2 11.2 1.0 CG C:HIS87 4.2 14.0 1.0 C3B C:HEM200 4.3 44.9 1.0 C3A C:HEM200 4.3 89.8 1.0 C2B C:HEM200 4.3 8.2 1.0 C3C C:HEM200 4.3 1.0 1.0 C2A C:HEM200 4.3 4.0 1.0 C2C C:HEM200 4.3 30.0 1.0 C2D C:HEM200 4.3 83.1 1.0 NE2 C:HIS58 4.5 43.3 1.0

Iron binding site 4 out of 4 in the Crosslinked Haemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crosslinked Haemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe200 b:20.1 occ:1.00 FE D:HEM200 0.0 20.1 1.0 C D:CMO201 1.9 22.0 1.0 NA D:HEM200 2.0 17.9 1.0 NC D:HEM200 2.0 9.1 1.0 ND D:HEM200 2.0 50.3 1.0 NB D:HEM200 2.0 4.1 1.0 NE2 D:HIS92 2.2 25.6 1.0 O D:CMO201 3.0 15.8 1.0 C1A D:HEM200 3.0 0.0 1.0 C4B D:HEM200 3.0 4.1 1.0 C4A D:HEM200 3.0 1.0 1.0 C1C D:HEM200 3.0 5.6 1.0 C4D D:HEM200 3.1 19.2 1.0 C1B D:HEM200 3.1 5.3 1.0 C4C D:HEM200 3.1 15.8 1.0 C1D D:HEM200 3.1 14.0 1.0 CD2 D:HIS92 3.1 26.5 1.0 CE1 D:HIS92 3.2 23.8 1.0 CHC D:HEM200 3.3 5.2 1.0 CHA D:HEM200 3.4 7.3 1.0 CHB D:HEM200 3.4 14.0 1.0 CHD D:HEM200 3.5 27.7 1.0 C3B D:HEM200 4.2 1.1 1.0 C3A D:HEM200 4.2 62.7 1.0 C2A D:HEM200 4.2 1.0 1.0 ND1 D:HIS92 4.2 24.7 1.0 C2B D:HEM200 4.3 21.8 1.0 CG D:HIS92 4.3 24.8 1.0 C2C D:HEM200 4.3 9.8 1.0 C3D D:HEM200 4.3 17.2 1.0 C3C D:HEM200 4.3 38.8 1.0 C2D D:HEM200 4.3 29.4 1.0 NE2 D:HIS63 4.6 28.0 1.0 CG2 D:VAL67 4.6 15.5 1.0

M.A.Schumacher, E.E.Zheleznova, K.S.Poundstone, R.Kluger, R.T.Jones, R.G.Brennan. Allosteric Intermediates Indicate R2 Is the Liganded Hemoglobin End State. Proc.Natl.Acad.Sci.Usa V. 94 7841 1997.
ISSN: ISSN 0027-8424
PubMed: 9223274
DOI: 10.1073/PNAS.94.15.7841