Iron in PDB 1hbs: Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution

The structure of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution, PDB code: 1hbs was solved by E.A.Padlan, W.E.Love, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.330, 185.660, 52.970, 90.00, 92.69, 90.00
R / Rfree (%)	25.4 / n/a

The binding sites of Iron atom in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution (pdb code 1hbs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution, PDB code: 1hbs:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:23.5 occ:1.00 FE A:HEM142 0.0 23.5 1.0 NC A:HEM142 2.0 22.1 1.0 NB A:HEM142 2.0 20.6 1.0 ND A:HEM142 2.0 22.9 1.0 NA A:HEM142 2.2 21.6 1.0 NE2 A:HIS87 2.4 26.0 1.0 C4D A:HEM142 3.0 21.1 1.0 C4B A:HEM142 3.0 20.3 1.0 C1B A:HEM142 3.0 21.0 1.0 C4C A:HEM142 3.0 21.9 1.0 C1A A:HEM142 3.1 21.4 1.0 C4A A:HEM142 3.2 20.6 1.0 C1D A:HEM142 3.2 21.7 1.0 CE1 A:HIS87 3.2 27.7 1.0 C1C A:HEM142 3.3 21.8 1.0 CHD A:HEM142 3.3 22.7 1.0 CD2 A:HIS87 3.4 24.6 1.0 CHB A:HEM142 3.4 21.0 1.0 CHA A:HEM142 3.5 22.1 1.0 CHC A:HEM142 3.6 22.3 1.0 C2B A:HEM142 4.2 20.2 1.0 C3B A:HEM142 4.2 19.4 1.0 C3D A:HEM142 4.2 19.6 1.0 C2C A:HEM142 4.4 20.7 1.0 C3C A:HEM142 4.4 20.4 1.0 C2D A:HEM142 4.4 20.1 1.0 C2A A:HEM142 4.4 20.7 1.0 ND1 A:HIS87 4.5 25.9 1.0 CG A:HIS87 4.5 24.1 1.0 C3A A:HEM142 4.5 20.7 1.0 CZ A:PHE98 4.8 23.1 1.0

Iron binding site 2 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:21.8 occ:1.00 FE B:HEM147 0.0 21.8 1.0 NA B:HEM147 1.9 19.4 1.0 NE2 B:HIS92 2.0 16.0 1.0 NC B:HEM147 2.0 20.1 1.0 NB B:HEM147 2.1 17.4 1.0 ND B:HEM147 2.2 20.8 1.0 CE1 B:HIS92 2.7 14.6 1.0 CD2 B:HIS92 2.8 14.9 1.0 C4A B:HEM147 2.9 19.7 1.0 C4D B:HEM147 2.9 20.1 1.0 C1A B:HEM147 3.0 18.3 1.0 C1B B:HEM147 3.0 18.6 1.0 C4C B:HEM147 3.1 20.3 1.0 C1C B:HEM147 3.1 20.6 1.0 C4B B:HEM147 3.2 17.7 1.0 CHA B:HEM147 3.4 18.3 1.0 CHB B:HEM147 3.4 20.2 1.0 CHC B:HEM147 3.5 20.7 1.0 C1D B:HEM147 3.5 18.6 1.0 ND1 B:HIS92 3.7 14.3 1.0 CG B:HIS92 3.9 15.2 1.0 CHD B:HEM147 3.9 19.7 1.0 C2A B:HEM147 4.0 19.2 1.0 C3A B:HEM147 4.0 19.9 1.0 C2C B:HEM147 4.2 18.4 1.0 C3D B:HEM147 4.2 20.3 1.0 C2B B:HEM147 4.2 17.6 1.0 C3C B:HEM147 4.3 18.2 1.0 C3B B:HEM147 4.3 16.9 1.0 CD1 B:LEU96 4.3 24.7 1.0 C2D B:HEM147 4.5 19.9 1.0 NE2 B:HIS63 4.7 24.7 1.0 CE1 B:HIS63 4.9 24.0 1.0

Iron binding site 3 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:17.3 occ:1.00 FE C:HEM142 0.0 17.3 1.0 NC C:HEM142 2.1 12.5 1.0 NA C:HEM142 2.1 16.6 1.0 NB C:HEM142 2.1 12.6 1.0 ND C:HEM142 2.1 15.1 1.0 NE2 C:HIS87 2.5 8.6 1.0 CD2 C:HIS87 2.9 10.8 1.0 C1B C:HEM142 3.0 12.4 1.0 C1A C:HEM142 3.0 18.3 1.0 C1D C:HEM142 3.1 16.4 1.0 C4C C:HEM142 3.1 13.5 1.0 C4D C:HEM142 3.1 17.3 1.0 C1C C:HEM142 3.1 11.3 1.0 C4B C:HEM142 3.1 11.4 1.0 C4A C:HEM142 3.1 16.8 1.0 CHB C:HEM142 3.3 14.5 1.0 CHA C:HEM142 3.5 18.0 1.0 CHC C:HEM142 3.5 11.0 1.0 CHD C:HEM142 3.5 15.6 1.0 CE1 C:HIS87 3.7 8.1 1.0 CG C:HIS87 4.2 11.3 1.0 C3B C:HEM142 4.3 11.1 1.0 C3C C:HEM142 4.3 12.0 1.0 C2B C:HEM142 4.3 12.1 1.0 C2C C:HEM142 4.3 10.1 1.0 C2A C:HEM142 4.3 19.3 1.0 C3D C:HEM142 4.3 18.3 1.0 C3A C:HEM142 4.3 18.0 1.0 C2D C:HEM142 4.3 18.5 1.0 ND1 C:HIS87 4.5 9.7 1.0

Iron binding site 4 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:35.2 occ:1.00 FE D:HEM147 0.0 35.2 1.0 NC D:HEM147 2.1 36.1 1.0 NE2 D:HIS92 2.1 26.8 1.0 NB D:HEM147 2.1 32.9 1.0 NA D:HEM147 2.1 33.9 1.0 ND D:HEM147 2.1 34.2 1.0 CE1 D:HIS92 2.9 26.7 1.0 C4D D:HEM147 3.0 33.1 1.0 C1B D:HEM147 3.0 33.2 1.0 C1D D:HEM147 3.1 35.5 1.0 C4B D:HEM147 3.1 32.2 1.0 C1A D:HEM147 3.1 33.1 1.0 CD2 D:HIS92 3.1 26.1 1.0 C1C D:HEM147 3.1 36.1 1.0 C4A D:HEM147 3.2 33.4 1.0 C4C D:HEM147 3.2 34.7 1.0 CHC D:HEM147 3.4 33.8 1.0 CHA D:HEM147 3.5 31.8 1.0 CHB D:HEM147 3.5 33.2 1.0 CHD D:HEM147 3.6 35.5 1.0 CG1 D:VAL67 3.6 8.7 1.0 NE2 D:HIS63 4.0 24.4 1.0 ND1 D:HIS92 4.1 27.3 1.0 CG D:HIS92 4.2 26.4 1.0 C3B D:HEM147 4.2 33.3 1.0 C2B D:HEM147 4.2 33.5 1.0 CE1 D:HIS63 4.3 24.4 1.0 C2D D:HEM147 4.3 35.3 1.0 C3D D:HEM147 4.3 34.8 1.0 C2A D:HEM147 4.3 33.2 1.0 C3C D:HEM147 4.3 34.2 1.0 C2C D:HEM147 4.4 35.9 1.0 C3A D:HEM147 4.4 33.4 1.0 CB D:VAL67 4.6 13.7 1.0 CG2 D:VAL67 4.9 11.0 1.0

Iron binding site 5 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe142 b:30.0 occ:1.00 FE E:HEM142 0.0 30.0 1.0 NC E:HEM142 1.9 26.9 1.0 NA E:HEM142 2.1 26.1 1.0 ND E:HEM142 2.1 24.9 1.0 NB E:HEM142 2.1 28.1 1.0 NE2 E:HIS87 2.6 21.6 1.0 C1C E:HEM142 2.9 24.0 1.0 C1D E:HEM142 2.9 24.6 1.0 C4C E:HEM142 3.0 25.4 1.0 C4A E:HEM142 3.0 26.9 1.0 C4B E:HEM142 3.0 26.5 1.0 CHD E:HEM142 3.1 24.6 1.0 C1B E:HEM142 3.1 28.5 1.0 CD2 E:HIS87 3.2 19.5 1.0 C1A E:HEM142 3.2 27.3 1.0 C4D E:HEM142 3.2 26.4 1.0 CHC E:HEM142 3.3 24.6 1.0 CHB E:HEM142 3.6 27.6 1.0 CHA E:HEM142 3.6 28.1 1.0 CE1 E:HIS87 3.7 23.0 1.0 C2C E:HEM142 4.0 22.6 1.0 C3C E:HEM142 4.1 23.9 1.0 NE2 E:HIS58 4.2 9.6 1.0 C3B E:HEM142 4.2 27.6 1.0 C2D E:HEM142 4.2 24.5 1.0 C2B E:HEM142 4.3 27.2 1.0 C3D E:HEM142 4.3 25.6 1.0 C3A E:HEM142 4.4 27.5 1.0 CG E:HIS87 4.4 20.1 1.0 C2A E:HEM142 4.5 27.0 1.0 ND1 E:HIS87 4.7 22.8 1.0 CE1 E:HIS58 4.8 6.8 1.0 CG2 E:VAL62 5.0 20.5 1.0

Iron binding site 6 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe147 b:25.9 occ:1.00 FE F:HEM147 0.0 25.9 1.0 NB F:HEM147 1.9 25.5 1.0 ND F:HEM147 2.0 26.7 1.0 NC F:HEM147 2.0 24.5 1.0 NA F:HEM147 2.2 29.3 1.0 NE2 F:HIS92 2.6 22.6 1.0 C4B F:HEM147 2.8 24.7 1.0 C4C F:HEM147 2.9 24.6 1.0 C4D F:HEM147 3.0 27.4 1.0 C1B F:HEM147 3.0 25.8 1.0 C1A F:HEM147 3.1 29.2 1.0 C1D F:HEM147 3.1 26.4 1.0 C1C F:HEM147 3.1 24.0 1.0 CE1 F:HIS92 3.2 22.8 1.0 CHA F:HEM147 3.4 28.3 1.0 CG2 F:VAL67 3.4 18.3 1.0 CHB F:HEM147 3.4 28.9 1.0 C4A F:HEM147 3.4 29.6 1.0 CHD F:HEM147 3.5 26.9 1.0 CHC F:HEM147 3.6 23.3 1.0 CD2 F:HIS92 3.7 21.8 1.0 CE1 F:HIS63 3.8 21.9 1.0 C3B F:HEM147 4.1 24.1 1.0 C2B F:HEM147 4.1 24.2 1.0 C3D F:HEM147 4.3 27.7 1.0 C2D F:HEM147 4.3 24.9 1.0 NE2 F:HIS63 4.3 22.0 1.0 C3C F:HEM147 4.3 21.8 1.0 C2C F:HEM147 4.3 22.3 1.0 ND1 F:HIS92 4.4 21.4 1.0 C2A F:HEM147 4.5 30.5 1.0 C3A F:HEM147 4.5 31.1 1.0 ND1 F:HIS63 4.6 23.3 1.0 CB F:VAL67 4.7 16.9 1.0 CG F:HIS92 4.8 21.1 1.0

Iron binding site 7 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe142 b:22.7 occ:1.00 FE G:HEM142 0.0 22.7 1.0 NC G:HEM142 1.9 24.9 1.0 NA G:HEM142 1.9 23.0 1.0 ND G:HEM142 2.1 24.1 1.0 NB G:HEM142 2.3 23.2 1.0 NE2 G:HIS87 2.7 4.7 1.0 CE1 G:HIS87 2.7 4.4 1.0 C1A G:HEM142 2.8 22.1 1.0 C4C G:HEM142 3.0 26.3 1.0 C1C G:HEM142 3.0 24.7 1.0 C4D G:HEM142 3.0 25.7 1.0 C1D G:HEM142 3.0 24.6 1.0 C4A G:HEM142 3.1 24.6 1.0 CHA G:HEM142 3.2 23.1 1.0 C4B G:HEM142 3.3 22.7 1.0 CHD G:HEM142 3.3 24.5 1.0 C1B G:HEM142 3.4 22.2 1.0 CHC G:HEM142 3.5 24.4 1.0 CE1 G:HIS58 3.6 42.1 1.0 CHB G:HEM142 3.8 22.8 1.0 CD2 G:HIS87 4.0 3.5 1.0 ND1 G:HIS87 4.0 4.4 1.0 C2A G:HEM142 4.1 23.6 1.0 C2C G:HEM142 4.2 25.2 1.0 C3C G:HEM142 4.2 27.0 1.0 C3A G:HEM142 4.3 24.2 1.0 C3D G:HEM142 4.3 27.8 1.0 C2D G:HEM142 4.4 26.2 1.0 ND1 G:HIS58 4.4 40.7 1.0 CD2 G:LEU91 4.4 19.0 1.0 NE2 G:HIS58 4.4 42.0 1.0 C3B G:HEM142 4.5 21.5 1.0 CD1 G:LEU91 4.5 17.8 1.0 C2B G:HEM142 4.6 22.3 1.0 CG G:HIS87 4.7 6.6 1.0

Iron binding site 8 out of 8 in the Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe147 b:26.8 occ:1.00 FE H:HEM147 0.0 26.8 1.0 NB H:HEM147 2.0 23.9 1.0 NA H:HEM147 2.1 25.6 1.0 NC H:HEM147 2.1 23.4 1.0 ND H:HEM147 2.1 24.3 1.0 CE1 H:HIS92 2.4 14.9 1.0 NE2 H:HIS92 2.8 17.8 1.0 C1C H:HEM147 3.0 21.6 1.0 C1D H:HEM147 3.0 24.6 1.0 C1B H:HEM147 3.0 23.3 1.0 C4A H:HEM147 3.0 24.5 1.0 C4B H:HEM147 3.1 22.5 1.0 C1A H:HEM147 3.1 25.8 1.0 C4D H:HEM147 3.2 24.4 1.0 C4C H:HEM147 3.2 23.7 1.0 CHC H:HEM147 3.2 20.9 1.0 CHB H:HEM147 3.4 23.5 1.0 CHD H:HEM147 3.5 24.8 1.0 CHA H:HEM147 3.5 24.1 1.0 ND1 H:HIS92 3.6 12.4 1.0 CD2 H:HIS92 4.1 15.5 1.0 C2C H:HEM147 4.1 22.7 1.0 C2B H:HEM147 4.2 22.5 1.0 C3B H:HEM147 4.2 22.8 1.0 C3A H:HEM147 4.2 24.9 1.0 C3C H:HEM147 4.3 22.9 1.0 C2A H:HEM147 4.3 26.3 1.0 C2D H:HEM147 4.3 22.9 1.0 NE2 H:HIS63 4.4 16.2 1.0 CG H:HIS92 4.4 14.4 1.0 C3D H:HEM147 4.4 23.3 1.0 CE1 H:PHE103 4.5 15.8 1.0 CG1 H:VAL67 4.7 20.4 1.0 CG2 H:VAL67 4.7 19.8 1.0 CE1 H:HIS63 4.7 14.3 1.0 CD1 H:LEU96 4.7 11.4 1.0

E.A.Padlan, W.E.Love. Refined Crystal Structure of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement at 3.0-A Resolution. J.Biol.Chem. V. 260 8272 1985.
ISSN: ISSN 0021-9258
PubMed: 4008491