Iron in PDB 6kau: Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark

The structure of Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark, PDB code: 6kau 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)	19.77 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.124, 96.436, 100.263, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.3

The binding sites of Iron atom in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark (pdb code 6kau). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark, PDB code: 6kau:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:16.6 occ:1.00 FE A:HEM201 0.0 16.6 1.0 C A:CMO202 1.7 14.2 1.0 NE2 A:HIS87 2.0 14.6 1.0 NA A:HEM201 2.0 15.5 1.0 ND A:HEM201 2.1 17.0 1.0 NB A:HEM201 2.1 15.2 1.0 NC A:HEM201 2.1 17.6 1.0 O A:CMO202 3.0 17.9 1.0 CE1 A:HIS87 3.0 18.4 1.0 C4D A:HEM201 3.0 18.1 1.0 C1A A:HEM201 3.0 18.9 1.0 CD2 A:HIS87 3.1 15.1 1.0 C4A A:HEM201 3.1 16.5 1.0 C4B A:HEM201 3.1 15.7 1.0 C1B A:HEM201 3.1 16.5 1.0 C1C A:HEM201 3.1 18.3 1.0 C1D A:HEM201 3.1 15.5 1.0 C4C A:HEM201 3.1 17.3 1.0 CHA A:HEM201 3.4 19.6 1.0 CHB A:HEM201 3.5 15.1 1.0 CHC A:HEM201 3.5 14.5 1.0 CHD A:HEM201 3.6 16.6 1.0 ND1 A:HIS87 4.1 16.8 1.0 CG A:HIS87 4.2 13.6 1.0 C2A A:HEM201 4.3 19.0 1.0 C3D A:HEM201 4.3 15.4 1.0 C3A A:HEM201 4.3 18.3 1.0 C2B A:HEM201 4.3 18.2 1.0 C3B A:HEM201 4.3 13.8 1.0 C2D A:HEM201 4.3 17.4 1.0 C2C A:HEM201 4.3 17.8 1.0 C3C A:HEM201 4.3 15.7 1.0 NE2 A:HIS58 4.5 23.2 1.0 CG2 A:VAL62 4.9 34.4 1.0

Iron binding site 2 out of 4 in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.9 occ:1.00 FE B:HEM201 0.0 13.9 1.0 C B:CMO202 1.8 14.8 1.0 NA B:HEM201 2.0 13.1 1.0 NE2 B:HIS92 2.0 12.8 1.0 ND B:HEM201 2.1 14.4 1.0 NB B:HEM201 2.1 13.7 1.0 NC B:HEM201 2.1 13.2 1.0 O B:CMO202 2.9 16.3 1.0 CE1 B:HIS92 3.0 16.5 1.0 CD2 B:HIS92 3.1 13.5 1.0 C1A B:HEM201 3.1 17.6 1.0 C4D B:HEM201 3.1 13.2 1.0 C4A B:HEM201 3.1 13.5 1.0 C1B B:HEM201 3.1 11.1 1.0 C1C B:HEM201 3.1 13.4 1.0 C1D B:HEM201 3.1 14.1 1.0 C4C B:HEM201 3.1 14.1 1.0 C4B B:HEM201 3.1 12.1 1.0 CHA B:HEM201 3.5 17.6 1.0 CHB B:HEM201 3.5 11.9 1.0 CHC B:HEM201 3.5 13.9 1.0 CHD B:HEM201 3.5 13.5 1.0 ND1 B:HIS92 4.1 13.4 1.0 CG B:HIS92 4.2 11.2 1.0 C2A B:HEM201 4.3 16.1 1.0 C3A B:HEM201 4.3 17.6 1.0 C2C B:HEM201 4.3 16.6 1.0 C3C B:HEM201 4.3 14.1 1.0 C3D B:HEM201 4.3 15.6 1.0 C2D B:HEM201 4.3 16.1 1.0 C2B B:HEM201 4.3 16.2 1.0 C3B B:HEM201 4.3 16.7 1.0 NE2 B:HIS63 4.4 31.6 1.0 CG2 B:VAL67 4.7 35.5 1.0

Iron binding site 3 out of 4 in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:14.2 occ:1.00 FE C:HEM201 0.0 14.2 1.0 C C:CMO202 1.7 12.9 1.0 NA C:HEM201 2.0 10.0 1.0 ND C:HEM201 2.0 15.9 1.0 NE2 C:HIS87 2.0 17.1 1.0 NB C:HEM201 2.1 15.2 1.0 NC C:HEM201 2.1 11.3 1.0 O C:CMO202 2.9 17.1 1.0 CE1 C:HIS87 3.0 16.2 1.0 C1A C:HEM201 3.0 15.1 1.0 C4D C:HEM201 3.1 16.8 1.0 C4A C:HEM201 3.1 14.9 1.0 C4C C:HEM201 3.1 13.9 1.0 C1C C:HEM201 3.1 16.2 1.0 C1B C:HEM201 3.1 12.0 1.0 C1D C:HEM201 3.1 13.4 1.0 CD2 C:HIS87 3.1 17.5 1.0 C4B C:HEM201 3.1 15.4 1.0 CHA C:HEM201 3.4 19.5 1.0 CHB C:HEM201 3.5 15.2 1.0 CHD C:HEM201 3.5 13.3 1.0 CHC C:HEM201 3.5 16.2 1.0 ND1 C:HIS87 4.1 14.6 1.0 CG C:HIS87 4.2 16.6 1.0 C2A C:HEM201 4.2 15.5 1.0 C3A C:HEM201 4.3 13.6 1.0 C3D C:HEM201 4.3 17.5 1.0 C3C C:HEM201 4.3 14.3 1.0 C2C C:HEM201 4.3 12.7 1.0 C2D C:HEM201 4.3 13.8 1.0 C2B C:HEM201 4.3 12.0 1.0 C3B C:HEM201 4.3 11.6 1.0 NE2 C:HIS58 4.6 22.0 1.0 CG2 C:VAL62 4.9 32.1 1.0

Iron binding site 4 out of 4 in the Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Carbonmonoxy Human Hemoglobin A in the R2 Quaternary Structure at 140 K: Dark within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:16.4 occ:1.00 FE D:HEM201 0.0 16.4 1.0 C D:CMO202 1.8 15.7 1.0 NE2 D:HIS92 2.0 15.5 1.0 NA D:HEM201 2.1 15.6 1.0 ND D:HEM201 2.1 17.2 1.0 NC D:HEM201 2.1 15.6 1.0 NB D:HEM201 2.1 16.0 1.0 CE1 D:HIS92 3.0 20.2 1.0 O D:CMO202 3.0 20.2 1.0 C1A D:HEM201 3.0 16.7 1.0 C4D D:HEM201 3.0 18.5 1.0 CD2 D:HIS92 3.1 15.2 1.0 C1C D:HEM201 3.1 16.6 1.0 C4A D:HEM201 3.1 16.0 1.0 C4C D:HEM201 3.1 18.3 1.0 C1D D:HEM201 3.1 18.2 1.0 C1B D:HEM201 3.1 13.8 1.0 C4B D:HEM201 3.1 13.8 1.0 CHA D:HEM201 3.4 18.2 1.0 CHC D:HEM201 3.5 16.3 1.0 CHB D:HEM201 3.5 17.4 1.0 CHD D:HEM201 3.5 23.1 1.0 ND1 D:HIS92 4.1 18.9 1.0 CG D:HIS92 4.2 14.8 1.0 C2A D:HEM201 4.3 15.7 1.0 C3D D:HEM201 4.3 23.2 1.0 C3A D:HEM201 4.3 16.8 1.0 C2C D:HEM201 4.3 15.8 1.0 C2D D:HEM201 4.3 23.4 1.0 C3C D:HEM201 4.3 16.3 1.0 C2B D:HEM201 4.3 15.1 1.0 C3B D:HEM201 4.4 17.7 1.0 NE2 D:HIS63 4.5 26.4 1.0 CG2 D:VAL67 4.8 36.9 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