Iron in PDB 1nej: Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure

The structure of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure, PDB code: 1nej was solved by L.N.Patskovska, Y.V.Patskovsky, S.C.Almo, R.E.Hirsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.000, 58.530, 171.840, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 26.8

The binding sites of Iron atom in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure (pdb code 1nej). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure, PDB code: 1nej:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:49.7 occ:1.00 FE A:HEM142 0.0 49.7 1.0 C A:CMO1143 1.8 48.2 1.0 NB A:HEM142 1.9 24.2 1.0 NC A:HEM142 1.9 31.2 1.0 NA A:HEM142 1.9 34.0 1.0 ND A:HEM142 1.9 37.2 1.0 NE2 A:HIS87 2.3 49.2 1.0 O A:CMO1143 2.9 55.1 1.0 C1B A:HEM142 2.9 30.1 1.0 C4B A:HEM142 3.0 21.5 1.0 C4A A:HEM142 3.0 35.0 1.0 C4C A:HEM142 3.0 22.4 1.0 C1D A:HEM142 3.0 36.6 1.0 C1C A:HEM142 3.0 31.1 1.0 C1A A:HEM142 3.0 35.8 1.0 C4D A:HEM142 3.0 37.0 1.0 CE1 A:HIS87 3.2 53.8 1.0 CD2 A:HIS87 3.2 50.3 1.0 CHB A:HEM142 3.3 31.3 1.0 CHD A:HEM142 3.3 28.0 1.0 CHC A:HEM142 3.4 18.3 1.0 CHA A:HEM142 3.4 34.9 1.0 C3B A:HEM142 4.2 28.9 1.0 C2B A:HEM142 4.2 28.6 1.0 C3A A:HEM142 4.2 33.7 1.0 C2A A:HEM142 4.2 41.2 1.0 C3C A:HEM142 4.2 19.6 1.0 C2C A:HEM142 4.2 23.0 1.0 C2D A:HEM142 4.2 31.2 1.0 C3D A:HEM142 4.3 31.1 1.0 CG A:HIS87 4.3 52.1 1.0 ND1 A:HIS87 4.3 56.0 1.0 NE2 A:HIS58 4.7 49.1 1.0 CG2 A:VAL62 5.0 32.4 1.0

Iron binding site 2 out of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:61.0 occ:1.00 FE B:HEM147 0.0 61.0 1.0 C B:CMO2148 1.8 58.3 1.0 NC B:HEM147 1.9 42.3 1.0 ND B:HEM147 1.9 62.4 1.0 NB B:HEM147 2.0 63.0 1.0 NA B:HEM147 2.0 63.8 1.0 NE2 B:HIS92 2.2 59.2 1.0 O B:CMO2148 2.9 56.1 1.0 C4C B:HEM147 3.0 42.2 1.0 C1D B:HEM147 3.0 57.7 1.0 C1C B:HEM147 3.0 43.7 1.0 C4A B:HEM147 3.0 67.4 1.0 C4B B:HEM147 3.0 61.2 1.0 C1B B:HEM147 3.0 65.0 1.0 C1A B:HEM147 3.0 65.9 1.0 C4D B:HEM147 3.0 69.0 1.0 CD2 B:HIS92 3.0 65.1 1.0 CE1 B:HIS92 3.1 67.2 1.0 CHD B:HEM147 3.3 46.9 1.0 CHC B:HEM147 3.4 51.0 1.0 CHB B:HEM147 3.4 67.9 1.0 CHA B:HEM147 3.4 65.4 1.0 CG B:HIS92 4.2 70.6 1.0 ND1 B:HIS92 4.2 70.5 1.0 C2C B:HEM147 4.2 39.0 1.0 C3C B:HEM147 4.2 35.4 1.0 C2D B:HEM147 4.2 66.7 1.0 C2A B:HEM147 4.2 63.2 1.0 C2B B:HEM147 4.2 62.8 1.0 C3A B:HEM147 4.2 69.2 1.0 C3B B:HEM147 4.3 58.5 1.0 C3D B:HEM147 4.3 76.5 1.0 NE2 B:HIS63 4.3 69.9 1.0

Iron binding site 3 out of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:43.1 occ:1.00 FE C:HEM142 0.0 43.1 1.0 C C:CMO3143 1.8 40.2 1.0 NB C:HEM142 1.9 11.8 1.0 NA C:HEM142 1.9 19.2 1.0 ND C:HEM142 1.9 8.2 1.0 NC C:HEM142 1.9 22.2 1.0 NE2 C:HIS87 2.3 40.0 1.0 O C:CMO3143 2.9 46.4 1.0 C1D C:HEM142 2.9 14.4 1.0 C4A C:HEM142 2.9 25.2 1.0 C1B C:HEM142 3.0 18.3 1.0 C4C C:HEM142 3.0 20.6 1.0 C1A C:HEM142 3.0 7.5 1.0 C4B C:HEM142 3.0 9.7 1.0 C1C C:HEM142 3.0 5.4 1.0 C4D C:HEM142 3.0 13.9 1.0 CD2 C:HIS87 3.3 39.9 1.0 CE1 C:HIS87 3.3 45.1 1.0 CHB C:HEM142 3.3 30.0 1.0 CHD C:HEM142 3.3 20.6 1.0 CHA C:HEM142 3.4 10.7 1.0 CHC C:HEM142 3.4 2.0 1.0 C2D C:HEM142 4.2 12.5 1.0 C3C C:HEM142 4.2 5.2 1.0 C2B C:HEM142 4.2 9.8 1.0 C3B C:HEM142 4.2 8.5 1.0 C3A C:HEM142 4.2 11.6 1.0 C2C C:HEM142 4.2 10.7 1.0 C2A C:HEM142 4.2 21.0 1.0 C3D C:HEM142 4.2 9.0 1.0 CG C:HIS87 4.3 48.7 1.0 ND1 C:HIS87 4.4 49.3 1.0 NE2 C:HIS58 4.7 72.4 1.0 CG2 C:VAL62 4.8 45.3 1.0

Iron binding site 4 out of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:60.6 occ:1.00 FE D:HEM147 0.0 60.6 1.0 C D:CMO4148 1.8 59.2 1.0 NC D:HEM147 1.9 55.4 1.0 NB D:HEM147 1.9 57.2 1.0 ND D:HEM147 2.0 65.0 1.0 NA D:HEM147 2.0 64.8 1.0 NE2 D:HIS92 2.1 47.3 1.0 O D:CMO4148 2.9 61.4 1.0 C4C D:HEM147 2.9 60.4 1.0 C1C D:HEM147 3.0 54.0 1.0 C1D D:HEM147 3.0 66.4 1.0 CE1 D:HIS92 3.0 42.7 1.0 C4B D:HEM147 3.0 56.6 1.0 C1B D:HEM147 3.0 57.7 1.0 C4A D:HEM147 3.0 68.6 1.0 C4D D:HEM147 3.1 67.7 1.0 C1A D:HEM147 3.1 66.4 1.0 CD2 D:HIS92 3.1 38.2 1.0 CHD D:HEM147 3.3 65.3 1.0 CHC D:HEM147 3.4 51.0 1.0 CHB D:HEM147 3.4 64.0 1.0 CHA D:HEM147 3.5 67.6 1.0 ND1 D:HIS92 4.1 41.2 1.0 CG D:HIS92 4.1 42.2 1.0 C3C D:HEM147 4.2 52.3 1.0 C2C D:HEM147 4.2 54.6 1.0 C3B D:HEM147 4.2 56.9 1.0 C2D D:HEM147 4.2 69.0 1.0 C2B D:HEM147 4.2 56.9 1.0 C3A D:HEM147 4.3 66.1 1.0 C3D D:HEM147 4.3 69.3 1.0 C2A D:HEM147 4.3 65.7 1.0 NE2 D:HIS63 4.7 81.3 1.0

L.N.Patskovska, Y.V.Patskovsky, S.C.Almo, R.E.Hirsch. Cohbc and Cohbs Crystallize in the R2 Quaternary State at Neutral pH in the Presence of Peg 4000. Acta Crystallogr.,Sect.D V. 61 566 2005.
ISSN: ISSN 0907-4449
PubMed: 15858266
DOI: 10.1107/S0907444905004622