Iron in PDB 1kd2: Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions

The structure of Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions, PDB code: 1kd2 was solved by M.F.Colombo, F.A.V.Seixas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.87
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.339, 99.348, 66.123, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25

The binding sites of Iron atom in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions (pdb code 1kd2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions, PDB code: 1kd2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:17.7 occ:1.00 FE A:HEM142 0.0 17.7 1.0 ND A:HEM142 2.0 17.3 1.0 NC A:HEM142 2.0 16.1 1.0 NB A:HEM142 2.0 18.2 1.0 NA A:HEM142 2.0 20.2 1.0 NE2 A:HIS87 2.1 16.7 1.0 CE1 A:HIS87 2.9 17.4 1.0 C1C A:HEM142 3.0 15.7 1.0 C4B A:HEM142 3.0 17.4 1.0 C4D A:HEM142 3.0 17.0 1.0 C1D A:HEM142 3.0 15.0 1.0 C4C A:HEM142 3.1 14.7 1.0 C1A A:HEM142 3.1 20.1 1.0 C1B A:HEM142 3.1 17.1 1.0 C4A A:HEM142 3.2 19.6 1.0 CD2 A:HIS87 3.3 16.1 1.0 CHC A:HEM142 3.3 15.8 1.0 CHD A:HEM142 3.4 13.5 1.0 CHA A:HEM142 3.4 18.8 1.0 CHB A:HEM142 3.5 17.6 1.0 O A:HOH174 3.6 41.1 1.0 ND1 A:HIS87 4.2 16.4 1.0 C2C A:HEM142 4.3 14.3 1.0 C2D A:HEM142 4.3 15.1 1.0 C3D A:HEM142 4.3 16.0 1.0 CG A:HIS87 4.3 16.4 1.0 C2A A:HEM142 4.3 21.1 1.0 C3C A:HEM142 4.3 14.3 1.0 C2B A:HEM142 4.3 16.4 1.0 C3B A:HEM142 4.3 16.9 1.0 C3A A:HEM142 4.4 20.4 1.0 CD1 A:LEU91 4.5 15.9 1.0 NE2 A:HIS58 4.7 19.7 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:22.8 occ:1.00 FE B:HEM147 0.0 22.8 1.0 ND B:HEM147 1.9 22.1 1.0 NA B:HEM147 1.9 23.0 1.0 NB B:HEM147 2.0 20.9 1.0 NC B:HEM147 2.1 20.9 1.0 NE2 B:HIS92 2.1 20.8 1.0 C1A B:HEM147 3.0 23.5 1.0 C4A B:HEM147 3.0 23.9 1.0 C1D B:HEM147 3.0 23.6 1.0 C4D B:HEM147 3.0 23.6 1.0 CE1 B:HIS92 3.0 21.1 1.0 C1B B:HEM147 3.0 21.9 1.0 C4B B:HEM147 3.1 21.9 1.0 C4C B:HEM147 3.1 20.4 1.0 C1C B:HEM147 3.1 20.0 1.0 CD2 B:HIS92 3.2 21.4 1.0 CHA B:HEM147 3.4 22.6 1.0 CHB B:HEM147 3.4 22.8 1.0 CHD B:HEM147 3.4 21.5 1.0 CHC B:HEM147 3.5 20.0 1.0 CG2 B:VAL67 4.0 20.1 1.0 C2A B:HEM147 4.2 25.8 1.0 C3A B:HEM147 4.2 24.2 1.0 C3D B:HEM147 4.2 25.7 1.0 C2D B:HEM147 4.2 24.3 1.0 C2B B:HEM147 4.2 20.6 1.0 ND1 B:HIS92 4.2 20.2 1.0 C3B B:HEM147 4.3 20.9 1.0 CG B:HIS92 4.3 21.9 1.0 C2C B:HEM147 4.3 18.7 1.0 C3C B:HEM147 4.4 19.0 1.0 NE2 B:HIS63 4.4 28.4 1.0 CE1 B:HIS63 4.5 29.1 1.0 CD1 B:LEU96 4.8 18.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:15.8 occ:1.00 FE C:HEM142 0.0 15.8 1.0 NA C:HEM142 2.0 18.4 1.0 ND C:HEM142 2.0 17.4 1.0 NC C:HEM142 2.0 15.0 1.0 NB C:HEM142 2.0 16.3 1.0 NE2 C:HIS87 2.2 15.2 1.0 C1A C:HEM142 3.0 20.0 1.0 C4D C:HEM142 3.0 17.6 1.0 C4A C:HEM142 3.1 18.4 1.0 CE1 C:HIS87 3.1 15.3 1.0 C1D C:HEM142 3.1 16.6 1.0 C1C C:HEM142 3.1 15.2 1.0 C4C C:HEM142 3.1 15.4 1.0 C1B C:HEM142 3.1 16.6 1.0 C4B C:HEM142 3.1 16.3 1.0 CD2 C:HIS87 3.3 14.0 1.0 CHA C:HEM142 3.3 19.7 1.0 CHD C:HEM142 3.4 16.4 1.0 CHB C:HEM142 3.5 17.5 1.0 CHC C:HEM142 3.5 16.7 1.0 O C:HOH184 3.6 35.3 1.0 C2A C:HEM142 4.2 19.9 1.0 C3A C:HEM142 4.3 18.5 1.0 C3D C:HEM142 4.3 19.2 1.0 ND1 C:HIS87 4.3 15.4 1.0 C2C C:HEM142 4.3 14.5 1.0 C2D C:HEM142 4.3 18.3 1.0 C2B C:HEM142 4.3 16.8 1.0 C3B C:HEM142 4.3 17.2 1.0 C3C C:HEM142 4.3 14.8 1.0 CG C:HIS87 4.4 15.0 1.0 NE2 C:HIS58 4.5 21.9 1.0 CD1 C:LEU91 4.7 18.4 1.0 CE1 C:HIS58 4.7 22.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Human Deoxyhemoglobin in Absence of Any Anions within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:14.3 occ:1.00 FE D:HEM147 0.0 14.3 1.0 ND D:HEM147 1.9 10.5 1.0 NA D:HEM147 2.0 11.6 1.0 NC D:HEM147 2.0 10.8 1.0 NB D:HEM147 2.0 11.7 1.0 NE2 D:HIS92 2.1 12.2 1.0 C4D D:HEM147 2.9 12.8 1.0 C1A D:HEM147 3.0 13.5 1.0 CE1 D:HIS92 3.0 12.8 1.0 C1D D:HEM147 3.0 11.6 1.0 C1C D:HEM147 3.0 9.7 1.0 C4C D:HEM147 3.1 10.3 1.0 C4B D:HEM147 3.1 12.0 1.0 C4A D:HEM147 3.1 10.3 1.0 C1B D:HEM147 3.1 12.5 1.0 CD2 D:HIS92 3.2 12.1 1.0 CHA D:HEM147 3.3 13.4 1.0 CHC D:HEM147 3.4 8.7 1.0 CHD D:HEM147 3.4 10.8 1.0 CHB D:HEM147 3.5 10.1 1.0 C3D D:HEM147 4.2 13.1 1.0 ND1 D:HIS92 4.2 13.8 1.0 C2D D:HEM147 4.2 12.2 1.0 CG D:HIS92 4.2 13.6 1.0 CG2 D:VAL67 4.3 15.4 1.0 C3A D:HEM147 4.3 10.2 1.0 C2A D:HEM147 4.3 12.8 1.0 C3B D:HEM147 4.3 13.5 1.0 C2C D:HEM147 4.3 9.3 1.0 C3C D:HEM147 4.3 10.2 1.0 NE2 D:HIS63 4.4 17.1 1.0 C2B D:HEM147 4.4 12.6 1.0 CE1 D:HIS63 4.8 17.4 1.0 CD1 D:LEU96 5.0 15.2 1.0

F.A.V.Seixas, W.F.Azevedo Jr, M.F.Colombo. The X-Ray Structure of Iso-Ionic Deoxy-Hb Crystal: the High Affinity T-State of Human Hb and the Mechanism of Chloride Regulation of Hb Cooperative Oxygen Binding. To Be Published.