Iron in PDB 1hab: Crosslinked Haemoglobin

The structure of Crosslinked Haemoglobin, PDB code: 1hab 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 / 2.30
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 1hab). 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: 1hab:
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:25.9 occ:1.00 FE A:HEM200 0.0 25.9 1.0 C A:CMO201 1.9 1.0 1.0 NA A:HEM200 2.0 27.2 1.0 NB A:HEM200 2.0 15.0 1.0 NC A:HEM200 2.0 3.8 1.0 ND A:HEM200 2.0 31.4 1.0 NE2 A:HIS87 2.1 27.0 1.0 O A:CMO201 2.5 55.9 1.0 C4A A:HEM200 3.0 31.3 1.0 C4D A:HEM200 3.0 44.6 1.0 CE1 A:HIS87 3.0 27.2 1.0 C1A A:HEM200 3.0 74.1 1.0 C1C A:HEM200 3.0 25.0 1.0 C4B A:HEM200 3.0 37.1 1.0 C1B A:HEM200 3.0 43.1 1.0 C4C A:HEM200 3.1 38.8 1.0 C1D A:HEM200 3.1 23.2 1.0 CD2 A:HIS87 3.1 28.2 1.0 CHA A:HEM200 3.3 18.6 1.0 CHB A:HEM200 3.4 25.2 1.0 CHD A:HEM200 3.4 23.5 1.0 CHC A:HEM200 3.5 25.0 1.0 ND1 A:HIS87 4.2 30.2 1.0 NE2 A:HIS58 4.2 39.3 1.0 C3A A:HEM200 4.2 0.0 1.0 CG A:HIS87 4.2 30.6 1.0 C2A A:HEM200 4.2 30.4 1.0 C3D A:HEM200 4.2 33.7 1.0 C3C A:HEM200 4.3 28.5 1.0 C2C A:HEM200 4.3 17.2 1.0 C3B A:HEM200 4.3 17.3 1.0 C2B A:HEM200 4.3 42.4 1.0 C2D A:HEM200 4.3 76.0 1.0 CE1 A:HIS58 4.8 37.0 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:38.5 occ:1.00 FE B:HEM200 0.0 38.5 1.0 C B:CMO201 1.9 25.3 1.0 NB B:HEM200 2.0 24.3 1.0 NA B:HEM200 2.0 38.0 1.0 NC B:HEM200 2.0 28.4 1.0 ND B:HEM200 2.0 36.7 1.0 NE2 B:HIS92 2.1 50.8 1.0 O B:CMO201 2.7 64.4 1.0 CE1 B:HIS92 2.8 49.4 1.0 C1B B:HEM200 3.0 48.2 1.0 C4B B:HEM200 3.0 59.4 1.0 C1A B:HEM200 3.0 25.7 1.0 C1D B:HEM200 3.0 96.2 1.0 C4A B:HEM200 3.0 63.6 1.0 C4C B:HEM200 3.0 59.2 1.0 C1C B:HEM200 3.1 52.5 1.0 C4D B:HEM200 3.1 32.6 1.0 CD2 B:HIS92 3.4 50.8 1.0 CHC B:HEM200 3.4 22.3 1.0 CHB B:HEM200 3.4 38.5 1.0 CHD B:HEM200 3.4 33.9 1.0 CHA B:HEM200 3.4 0.0 1.0 ND1 B:HIS92 4.0 49.0 1.0 C2B B:HEM200 4.2 90.9 1.0 C3B B:HEM200 4.2 21.0 1.0 C2A B:HEM200 4.3 0.0 1.0 C3A B:HEM200 4.3 41.8 1.0 C2D B:HEM200 4.3 71.2 1.0 C3D B:HEM200 4.3 51.4 1.0 C3C B:HEM200 4.3 19.1 1.0 C2C B:HEM200 4.3 25.1 1.0 CG B:HIS92 4.3 48.2 1.0 NE2 B:HIS63 4.4 69.3 1.0 CG2 B:VAL67 4.7 51.9 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:37.7 occ:1.00 FE C:HEM200 0.0 37.7 1.0 C C:CMO201 1.9 1.0 1.0 NB C:HEM200 2.0 47.4 1.0 NA C:HEM200 2.0 29.9 1.0 ND C:HEM200 2.0 14.2 1.0 NC C:HEM200 2.0 25.3 1.0 NE2 C:HIS87 2.1 26.4 1.0 O C:CMO201 2.9 71.8 1.0 CE1 C:HIS87 2.9 28.5 1.0 C4A C:HEM200 3.0 25.5 1.0 C1B C:HEM200 3.0 30.3 1.0 C4D C:HEM200 3.0 58.2 1.0 C1A C:HEM200 3.0 40.7 1.0 C4B C:HEM200 3.0 56.2 1.0 C1C C:HEM200 3.1 58.0 1.0 C4C C:HEM200 3.1 56.0 1.0 C1D C:HEM200 3.1 61.6 1.0 CD2 C:HIS87 3.2 27.9 1.0 CHB C:HEM200 3.3 49.0 1.0 CHA C:HEM200 3.4 20.4 1.0 CHC C:HEM200 3.4 28.7 1.0 CHD C:HEM200 3.5 45.9 1.0 ND1 C:HIS87 4.1 35.1 1.0 C3A C:HEM200 4.2 0.0 1.0 C2B C:HEM200 4.2 76.2 1.0 C2A C:HEM200 4.2 46.9 1.0 C3B C:HEM200 4.3 22.0 1.0 C3D C:HEM200 4.3 39.7 1.0 CG C:HIS87 4.3 36.2 1.0 C2D C:HEM200 4.3 66.9 1.0 C3C C:HEM200 4.3 17.8 1.0 C2C C:HEM200 4.3 73.2 1.0 NE2 C:HIS58 4.4 69.9 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:30.2 occ:1.00 FE D:HEM200 0.0 30.2 1.0 C D:CMO301 1.9 26.7 1.0 NB D:HEM200 2.0 10.4 1.0 NA D:HEM200 2.0 37.6 1.0 NC D:HEM200 2.0 11.4 1.0 ND D:HEM200 2.0 10.5 1.0 NE2 D:HIS92 2.1 54.9 1.0 O D:CMO301 2.8 33.1 1.0 CE1 D:HIS92 2.9 54.5 1.0 C4B D:HEM200 3.0 34.3 1.0 C1C D:HEM200 3.0 42.8 1.0 C1A D:HEM200 3.0 45.0 1.0 C4A D:HEM200 3.0 16.1 1.0 C1B D:HEM200 3.0 23.8 1.0 C1D D:HEM200 3.0 24.6 1.0 C4D D:HEM200 3.0 43.3 1.0 C4C D:HEM200 3.1 20.6 1.0 CD2 D:HIS92 3.2 55.2 1.0 CHC D:HEM200 3.3 1.0 1.0 CHA D:HEM200 3.4 29.1 1.0 CHB D:HEM200 3.4 36.4 1.0 CHD D:HEM200 3.5 17.1 1.0 ND1 D:HIS92 4.0 55.0 1.0 C3B D:HEM200 4.2 1.0 1.0 C2B D:HEM200 4.2 58.7 1.0 C3A D:HEM200 4.2 27.2 1.0 CG D:HIS92 4.2 49.6 1.0 C2A D:HEM200 4.2 77.3 1.0 C3D D:HEM200 4.2 35.3 1.0 C2D D:HEM200 4.3 30.3 1.0 C3C D:HEM200 4.3 52.6 1.0 C2C D:HEM200 4.3 3.2 1.0 NE2 D:HIS63 4.4 40.2 1.0 CG2 D:VAL67 4.7 34.4 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