Iron in PDB 6kae: Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light

The structure of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light, PDB code: 6kae was solved by N.Shibayama, S.Y.Park, M.Ohki, A.Sato-Tomita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.903, 94.593, 100.595, 90.00, 101.69, 90.00
R / Rfree (%)	17.4 / 20

The structure of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light also contains other interesting chemical elements:

Nickel

(Ni)

4 atoms

The binding sites of Iron atom in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light (pdb code 6kae). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light, PDB code: 6kae:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.8 occ:1.00 FE A:HEM201 0.0 11.8 1.0 NC A:HEM201 2.0 11.7 1.0 ND A:HEM201 2.1 8.4 1.0 NA A:HEM201 2.1 9.1 1.0 NB A:HEM201 2.1 8.3 1.0 NE2 A:HIS87 2.4 12.5 1.0 C A:CMO202 2.9 16.6 1.0 C4C A:HEM201 3.0 11.3 1.0 C1C A:HEM201 3.1 11.1 1.0 C1D A:HEM201 3.1 9.9 1.0 C4D A:HEM201 3.1 11.8 1.0 C1A A:HEM201 3.1 14.5 1.0 C4B A:HEM201 3.1 10.0 1.0 C4A A:HEM201 3.1 11.2 1.0 C1B A:HEM201 3.1 8.9 1.0 CE1 A:HIS87 3.2 12.7 1.0 CHD A:HEM201 3.4 10.7 1.0 CHC A:HEM201 3.4 11.6 1.0 CHA A:HEM201 3.4 12.8 1.0 O A:CMO202 3.4 54.1 1.0 CD2 A:HIS87 3.4 11.2 1.0 CHB A:HEM201 3.5 11.7 1.0 C3C A:HEM201 4.3 9.6 1.0 C2C A:HEM201 4.3 11.8 1.0 C2D A:HEM201 4.3 12.0 1.0 C3D A:HEM201 4.3 12.0 1.0 NE2 A:HIS58 4.3 24.1 1.0 C2A A:HEM201 4.3 17.2 1.0 C3A A:HEM201 4.3 13.0 1.0 C3B A:HEM201 4.3 12.3 1.0 C2B A:HEM201 4.4 11.7 1.0 ND1 A:HIS87 4.4 14.6 1.0 CG A:HIS87 4.5 13.7 1.0 CD1 A:LEU91 4.7 13.8 1.0 CE1 A:HIS58 4.8 27.7 1.0

Iron binding site 2 out of 4 in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:9.8 occ:1.00 FE C:HEM201 0.0 9.8 1.0 NA C:HEM201 2.1 8.3 1.0 ND C:HEM201 2.1 8.0 1.0 NC C:HEM201 2.1 6.6 1.0 NB C:HEM201 2.1 10.1 1.0 NE2 C:HIS87 2.3 11.6 1.0 C1D C:HEM201 3.1 10.4 1.0 C4C C:HEM201 3.1 7.3 1.0 C1A C:HEM201 3.1 9.3 1.0 C4A C:HEM201 3.1 10.9 1.0 C4D C:HEM201 3.1 8.0 1.0 C1C C:HEM201 3.1 9.1 1.0 C4B C:HEM201 3.1 8.7 1.0 C1B C:HEM201 3.1 8.6 1.0 CE1 C:HIS87 3.2 13.8 1.0 C C:CMO202 3.4 12.2 1.0 CD2 C:HIS87 3.4 10.2 1.0 CHA C:HEM201 3.4 7.4 1.0 CHD C:HEM201 3.4 7.1 1.0 CHC C:HEM201 3.5 10.3 1.0 CHB C:HEM201 3.5 10.2 1.0 O C:CMO202 4.1 38.4 1.0 C3A C:HEM201 4.3 9.0 1.0 C2D C:HEM201 4.3 8.9 1.0 C2A C:HEM201 4.3 11.8 1.0 C3D C:HEM201 4.3 8.0 1.0 C3C C:HEM201 4.3 7.3 1.0 C2C C:HEM201 4.3 9.4 1.0 C3B C:HEM201 4.3 10.8 1.0 C2B C:HEM201 4.3 11.2 1.0 ND1 C:HIS87 4.4 10.8 1.0 NE2 C:HIS58 4.5 18.3 1.0 CD1 C:LEU91 4.5 12.1 1.0 CE1 C:HIS58 4.5 14.8 1.0 CG C:HIS87 4.5 9.7 1.0

Iron binding site 3 out of 4 in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:9.7 occ:1.00 FE E:HEM201 0.0 9.7 1.0 NA E:HEM201 2.0 7.7 1.0 NC E:HEM201 2.0 6.8 1.0 NB E:HEM201 2.1 9.0 1.0 ND E:HEM201 2.1 8.2 1.0 NE2 E:HIS87 2.3 11.8 1.0 C4C E:HEM201 3.1 7.0 1.0 C4A E:HEM201 3.1 10.0 1.0 C1A E:HEM201 3.1 9.5 1.0 C1B E:HEM201 3.1 10.0 1.0 C4B E:HEM201 3.1 8.6 1.0 C1C E:HEM201 3.1 9.9 1.0 C1D E:HEM201 3.1 7.2 1.0 C4D E:HEM201 3.1 9.7 1.0 CE1 E:HIS87 3.2 11.0 1.0 C E:CMO202 3.3 20.0 1.0 CD2 E:HIS87 3.4 10.8 1.0 CHD E:HEM201 3.4 8.4 1.0 CHB E:HEM201 3.4 9.6 1.0 CHC E:HEM201 3.4 8.7 1.0 CHA E:HEM201 3.5 8.3 1.0 O E:CMO202 3.5 47.3 1.0 C2A E:HEM201 4.3 11.5 1.0 C3A E:HEM201 4.3 13.7 1.0 C3C E:HEM201 4.3 8.6 1.0 C2C E:HEM201 4.3 9.5 1.0 C3B E:HEM201 4.3 10.3 1.0 C2B E:HEM201 4.3 11.8 1.0 C2D E:HEM201 4.3 9.5 1.0 C3D E:HEM201 4.3 8.9 1.0 ND1 E:HIS87 4.4 10.5 1.0 NE2 E:HIS58 4.4 23.9 1.0 CE1 E:HIS58 4.4 17.4 1.0 CG E:HIS87 4.5 10.6 1.0 CD1 E:LEU91 4.6 13.4 1.0

Iron binding site 4 out of 4 in the Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Closslinked Alpha(Fe-Co)-Beta(Ni) Human Hemoglobin A in the T Quaternary Structure at 95 K: Light within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe201 b:8.2 occ:1.00 FE G:HEM201 0.0 8.2 1.0 NC G:HEM201 2.1 5.2 1.0 NB G:HEM201 2.1 8.3 1.0 ND G:HEM201 2.1 5.8 1.0 NA G:HEM201 2.1 7.8 1.0 NE2 G:HIS87 2.3 8.6 1.0 C1D G:HEM201 3.1 7.0 1.0 C4C G:HEM201 3.1 6.8 1.0 C1C G:HEM201 3.1 7.4 1.0 C4A G:HEM201 3.1 7.2 1.0 C4B G:HEM201 3.1 6.9 1.0 C1A G:HEM201 3.1 8.5 1.0 C1B G:HEM201 3.1 8.8 1.0 C4D G:HEM201 3.1 7.1 1.0 C G:CMO202 3.2 14.6 1.0 CE1 G:HIS87 3.2 9.3 1.0 CD2 G:HIS87 3.4 8.8 1.0 CHC G:HEM201 3.4 7.2 1.0 CHD G:HEM201 3.4 7.7 1.0 CHA G:HEM201 3.5 8.2 1.0 CHB G:HEM201 3.5 9.0 1.0 O G:CMO202 3.7 27.7 1.0 C2D G:HEM201 4.3 9.2 1.0 C2C G:HEM201 4.3 6.2 1.0 C3A G:HEM201 4.3 8.3 1.0 C3C G:HEM201 4.3 8.7 1.0 C2A G:HEM201 4.3 9.6 1.0 C3B G:HEM201 4.3 9.8 1.0 C3D G:HEM201 4.3 8.1 1.0 C2B G:HEM201 4.3 7.2 1.0 CE1 G:HIS58 4.4 10.3 1.0 ND1 G:HIS87 4.4 8.1 1.0 CD1 G:LEU91 4.5 10.7 1.0 CG G:HIS87 4.5 7.5 1.0 NE2 G:HIS58 4.5 14.4 1.0

N.Shibayama, A.Sato-Tomita, M.Ohki, K.Ichiyanagi, S.Y.Park. Direct Observation of Ligand Migration Within Human Hemoglobin at Work Proc.Natl.Acad.Sci.Usa 2020.
ISSN: ESSN 1091-6490