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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

Protein crystallography data

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

Iron Binding Sites:

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 1nej

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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 1nej

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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 1nej

Go back to Iron Binding Sites List in 1nej
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 1nej

Go back to Iron Binding Sites List in 1nej
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

Reference:

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
Page generated: Sat Aug 3 11:30:10 2024

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