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

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

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 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 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 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 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

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