Iron in PDB 1ns6: The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4

The structure of The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4, PDB code: 1ns6 was solved by V.L.Robinson, B.B.Smith, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.23 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.110, 63.330, 53.850, 90.00, 84.72, 90.00
R / Rfree (%)	16.3 / 18.8

The binding sites of Iron atom in the The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4 (pdb code 1ns6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4, PDB code: 1ns6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:15.0 occ:1.00 FE A:HEM142 0.0 15.0 1.0 ND A:HEM142 2.0 14.6 1.0 NB A:HEM142 2.0 13.3 1.0 NC A:HEM142 2.0 11.0 1.0 NA A:HEM142 2.0 15.8 1.0 NE2 A:HIS87 2.1 12.1 1.0 NE2 A:HIS58 2.2 14.4 1.0 C1D A:HEM142 3.0 14.4 1.0 CE1 A:HIS58 3.0 14.9 1.0 C1B A:HEM142 3.0 14.8 1.0 C4B A:HEM142 3.0 14.3 1.0 C4D A:HEM142 3.0 19.5 1.0 C4C A:HEM142 3.0 11.4 1.0 C1A A:HEM142 3.0 19.4 1.0 C4A A:HEM142 3.1 16.9 1.0 C1C A:HEM142 3.1 13.5 1.0 CE1 A:HIS87 3.1 15.4 1.0 CD2 A:HIS87 3.1 13.4 1.0 CD2 A:HIS58 3.3 13.6 1.0 CHD A:HEM142 3.4 12.6 1.0 CHA A:HEM142 3.4 18.8 1.0 CHC A:HEM142 3.4 13.2 1.0 CHB A:HEM142 3.4 16.1 1.0 ND1 A:HIS58 4.2 14.7 1.0 ND1 A:HIS87 4.2 13.4 1.0 C2B A:HEM142 4.2 15.8 1.0 C2D A:HEM142 4.2 16.4 1.0 CG A:HIS87 4.3 12.1 1.0 C3B A:HEM142 4.3 14.7 1.0 C3D A:HEM142 4.3 20.2 1.0 C3C A:HEM142 4.3 10.9 1.0 C2A A:HEM142 4.3 24.2 1.0 C3A A:HEM142 4.3 21.3 1.0 C2C A:HEM142 4.3 12.3 1.0 CG A:HIS58 4.3 12.7 1.0

Iron binding site 2 out of 2 in the The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.1A Structure of Horse (Alpha Hemichrome/Beta Met) Hemoglobin at pH 5.4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:13.7 occ:1.00 FE B:HEM147 0.0 13.7 1.0 O B:HOH150 2.0 12.8 1.0 ND B:HEM147 2.1 13.3 1.0 NC B:HEM147 2.1 12.0 1.0 NB B:HEM147 2.1 12.3 1.0 NA B:HEM147 2.1 14.5 1.0 NE2 B:HIS92 2.2 14.1 1.0 C4C B:HEM147 3.0 12.9 1.0 C1D B:HEM147 3.0 14.1 1.0 C1B B:HEM147 3.1 13.6 1.0 C4A B:HEM147 3.1 15.6 1.0 C1A B:HEM147 3.1 17.4 1.0 C1C B:HEM147 3.1 10.8 1.0 C4D B:HEM147 3.1 15.6 1.0 C4B B:HEM147 3.1 11.9 1.0 CE1 B:HIS92 3.1 15.8 1.0 CD2 B:HIS92 3.2 15.6 1.0 CHD B:HEM147 3.4 11.6 1.0 CHB B:HEM147 3.4 13.7 1.0 CHA B:HEM147 3.5 16.1 1.0 CHC B:HEM147 3.5 11.3 1.0 NE2 B:HIS63 4.2 15.9 1.0 ND1 B:HIS92 4.3 16.1 1.0 C3C B:HEM147 4.3 12.1 1.0 C2D B:HEM147 4.3 15.2 1.0 C2C B:HEM147 4.3 12.7 1.0 C2B B:HEM147 4.3 12.8 1.0 C3A B:HEM147 4.3 18.0 1.0 C2A B:HEM147 4.3 21.2 1.0 CG B:HIS92 4.3 17.8 1.0 C3B B:HEM147 4.3 14.4 1.0 C3D B:HEM147 4.3 18.8 1.0 CG2 B:VAL67 4.7 14.4 1.0 CE1 B:HIS63 4.7 18.5 1.0

V.L.Robinson, B.B.Smith, A.Arnone. A pH-Dependent Aquomet-to-Hemichrome Transition in Crystalline Horse Methemoglobin Biochemistry V. 42 10113 2003.
ISSN: ISSN 0006-2960
PubMed: 12939139
DOI: 10.1021/BI030059T