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Iron in PDB 1cbl: The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure

Protein crystallography data

The structure of The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure, PDB code: 1cbl was solved by G.E.O.Borgstahl, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 63.000, 81.800, 54.400, 90.00, 89.70, 90.00
R / Rfree (%) n/a / n/a

Iron Binding Sites:

The binding sites of Iron atom in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure (pdb code 1cbl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure, PDB code: 1cbl:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1cbl

Go back to Iron Binding Sites List in 1cbl
Iron binding site 1 out of 4 in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe147

b:25.8
occ:1.00
FE A:HEM147 0.0 25.8 1.0
ND A:HEM147 2.1 31.9 1.0
NA A:HEM147 2.1 34.6 1.0
NB A:HEM147 2.1 23.2 1.0
NE2 A:HIS92 2.1 20.1 1.0
NC A:HEM147 2.1 22.3 1.0
CE1 A:HIS92 3.0 22.7 1.0
CD2 A:HIS92 3.1 16.7 1.0
C1B A:HEM147 3.1 25.0 1.0
C4D A:HEM147 3.1 33.1 1.0
C4A A:HEM147 3.1 35.4 1.0
C1D A:HEM147 3.1 26.5 1.0
C4C A:HEM147 3.1 26.1 1.0
C1A A:HEM147 3.1 35.3 1.0
C4B A:HEM147 3.1 22.9 1.0
C1C A:HEM147 3.1 20.6 1.0
CHA A:HEM147 3.4 30.9 1.0
CHC A:HEM147 3.4 21.7 1.0
CHB A:HEM147 3.4 29.4 1.0
CHD A:HEM147 3.5 25.4 1.0
ND1 A:HIS92 4.1 20.4 1.0
CG A:HIS92 4.2 23.0 1.0
NE2 A:HIS63 4.2 28.7 1.0
C3D A:HEM147 4.3 34.6 1.0
C2B A:HEM147 4.3 28.7 1.0
C2A A:HEM147 4.3 39.8 1.0
C2D A:HEM147 4.3 31.6 1.0
C3A A:HEM147 4.3 36.8 1.0
C3B A:HEM147 4.3 26.2 1.0
C2C A:HEM147 4.3 22.4 1.0
C3C A:HEM147 4.3 19.6 1.0
CG2 A:VAL67 4.4 26.9 1.0
CE1 A:HIS63 4.9 19.2 1.0

Iron binding site 2 out of 4 in 1cbl

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Iron binding site 2 out of 4 in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe147

b:21.3
occ:1.00
FE B:HEM147 0.0 21.3 1.0
NA B:HEM147 2.0 23.1 1.0
NB B:HEM147 2.1 15.8 1.0
ND B:HEM147 2.1 21.6 1.0
NC B:HEM147 2.1 16.2 1.0
NE2 B:HIS92 2.1 18.9 1.0
CE1 B:HIS92 3.0 19.9 1.0
C1A B:HEM147 3.1 21.7 1.0
C4D B:HEM147 3.1 22.9 1.0
C1B B:HEM147 3.1 20.2 1.0
C1C B:HEM147 3.1 17.8 1.0
C4B B:HEM147 3.1 16.2 1.0
C4C B:HEM147 3.1 17.8 1.0
C4A B:HEM147 3.1 23.4 1.0
C1D B:HEM147 3.1 19.8 1.0
CD2 B:HIS92 3.1 21.1 1.0
CHA B:HEM147 3.4 19.8 1.0
CHC B:HEM147 3.4 14.1 1.0
CHD B:HEM147 3.5 18.4 1.0
CHB B:HEM147 3.5 17.9 1.0
ND1 B:HIS92 4.1 20.1 1.0
CG B:HIS92 4.3 16.3 1.0
C2A B:HEM147 4.3 26.3 1.0
C3D B:HEM147 4.3 24.1 1.0
C2B B:HEM147 4.3 22.0 1.0
C3B B:HEM147 4.3 20.7 1.0
NE2 B:HIS63 4.3 27.0 1.0
C2C B:HEM147 4.3 20.0 1.0
C3A B:HEM147 4.3 20.9 1.0
C2D B:HEM147 4.3 20.2 1.0
C3C B:HEM147 4.3 15.0 1.0
CG2 B:VAL67 4.5 20.2 1.0
CE1 B:HIS63 4.9 38.3 1.0

Iron binding site 3 out of 4 in 1cbl

Go back to Iron Binding Sites List in 1cbl
Iron binding site 3 out of 4 in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe147

b:16.2
occ:1.00
FE C:HEM147 0.0 16.2 1.0
NA C:HEM147 2.0 15.7 1.0
ND C:HEM147 2.0 14.4 1.0
NB C:HEM147 2.1 13.5 1.0
NC C:HEM147 2.1 13.8 1.0
NE2 C:HIS92 2.1 15.3 1.0
CE1 C:HIS92 3.0 10.9 1.0
C4D C:HEM147 3.0 13.9 1.0
C1A C:HEM147 3.1 15.1 1.0
C1D C:HEM147 3.1 16.6 1.0
C4A C:HEM147 3.1 13.8 1.0
C1B C:HEM147 3.1 13.3 1.0
C4B C:HEM147 3.1 13.7 1.0
C1C C:HEM147 3.1 12.8 1.0
C4C C:HEM147 3.1 12.6 1.0
CD2 C:HIS92 3.2 10.3 1.0
CHA C:HEM147 3.4 13.3 1.0
CHB C:HEM147 3.4 13.4 1.0
CHD C:HEM147 3.5 18.7 1.0
CHC C:HEM147 3.5 12.2 1.0
ND1 C:HIS92 4.2 16.5 1.0
NE2 C:HIS63 4.2 18.6 1.0
C3D C:HEM147 4.2 16.7 1.0
C2A C:HEM147 4.3 16.0 1.0
C2D C:HEM147 4.3 18.2 1.0
C3A C:HEM147 4.3 17.0 1.0
C3B C:HEM147 4.3 18.3 1.0
CG C:HIS92 4.3 14.1 1.0
C2B C:HEM147 4.3 13.4 1.0
CG2 C:VAL67 4.3 13.5 1.0
C2C C:HEM147 4.3 12.0 1.0
C3C C:HEM147 4.3 11.3 1.0
CE1 C:HIS63 4.9 14.3 1.0

Iron binding site 4 out of 4 in 1cbl

Go back to Iron Binding Sites List in 1cbl
Iron binding site 4 out of 4 in the The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The 1.9 Angstrom Structure of Deoxy-BETA4 Hemoglobin: Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe147

b:22.3
occ:1.00
FE D:HEM147 0.0 22.3 1.0
ND D:HEM147 2.0 19.6 1.0
NB D:HEM147 2.0 17.6 1.0
NC D:HEM147 2.1 13.7 1.0
NA D:HEM147 2.1 18.4 1.0
NE2 D:HIS92 2.2 31.2 1.0
C4D D:HEM147 3.1 22.1 1.0
C4B D:HEM147 3.1 14.7 1.0
C4C D:HEM147 3.1 13.0 1.0
C1D D:HEM147 3.1 17.8 1.0
C1C D:HEM147 3.1 16.2 1.0
C1B D:HEM147 3.1 15.4 1.0
C1A D:HEM147 3.1 17.7 1.0
C4A D:HEM147 3.1 18.8 1.0
CE1 D:HIS92 3.1 21.5 1.0
CD2 D:HIS92 3.2 17.0 1.0
CHA D:HEM147 3.4 22.7 1.0
CHC D:HEM147 3.4 14.3 1.0
CHD D:HEM147 3.5 17.3 1.0
CHB D:HEM147 3.5 17.9 1.0
NE2 D:HIS63 4.0 24.6 1.0
ND1 D:HIS92 4.2 24.4 1.0
C3D D:HEM147 4.3 20.2 1.0
C3B D:HEM147 4.3 16.6 1.0
C2D D:HEM147 4.3 18.1 1.0
C2B D:HEM147 4.3 14.9 1.0
CG D:HIS92 4.3 17.5 1.0
C2A D:HEM147 4.3 22.9 1.0
C3C D:HEM147 4.3 15.9 1.0
C2C D:HEM147 4.3 17.7 1.0
C3A D:HEM147 4.3 21.4 1.0
CG2 D:VAL67 4.4 15.9 1.0
CE1 D:HIS63 4.6 33.9 1.0

Reference:

G.E.Borgstahl, P.H.Rogers, A.Arnone. The 1.9 A Structure of Deoxy Beta 4 Hemoglobin. Analysis of the Partitioning of Quaternary-Associated and Ligand-Induced Changes in Tertiary Structure. J.Mol.Biol. V. 236 831 1994.
ISSN: ISSN 0022-2836
PubMed: 8114097
DOI: 10.1006/JMBI.1994.1192
Page generated: Sun Dec 13 14:08:40 2020

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