Iron in PDB 3qje: Human Hemoglobin A Mutant Beta H63L Deoxy-Form

The structure of Human Hemoglobin A Mutant Beta H63L Deoxy-Form, PDB code: 3qje was solved by I.Birukou, J.Soman, J.S.Olson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.58 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.420, 81.380, 53.520, 90.00, 99.56, 90.00
R / Rfree (%)	19.9 / 24.3

The binding sites of Iron atom in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form (pdb code 3qje). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form, PDB code: 3qje:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Hemoglobin A Mutant Beta H63L Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:19.6 occ:1.00 FE A:HEM142 0.0 19.6 1.0 ND A:HEM142 2.0 16.0 1.0 NC A:HEM142 2.1 16.5 1.0 NB A:HEM142 2.1 17.7 1.0 NA A:HEM142 2.2 20.8 1.0 NE2 A:HIS87 2.2 18.7 1.0 CE1 A:HIS87 3.0 19.8 1.0 C4D A:HEM142 3.0 20.7 1.0 C4B A:HEM142 3.1 21.0 1.0 C1D A:HEM142 3.1 19.6 1.0 C1C A:HEM142 3.1 23.6 1.0 C4C A:HEM142 3.1 16.7 1.0 C1A A:HEM142 3.1 23.4 1.0 C1B A:HEM142 3.2 18.9 1.0 C4A A:HEM142 3.2 18.6 1.0 O A:HOH163 3.4 23.4 1.0 CD2 A:HIS87 3.4 17.2 1.0 CHA A:HEM142 3.4 26.3 1.0 CHC A:HEM142 3.4 16.5 1.0 CHD A:HEM142 3.5 17.4 1.0 CHB A:HEM142 3.6 17.3 1.0 ND1 A:HIS87 4.2 20.7 1.0 C3D A:HEM142 4.3 21.9 1.0 C2D A:HEM142 4.3 19.8 1.0 CE1 A:HIS58 4.3 26.3 1.0 C3B A:HEM142 4.3 19.0 1.0 CD1 A:LEU91 4.3 19.9 1.0 C2C A:HEM142 4.3 16.1 1.0 C3C A:HEM142 4.3 16.8 1.0 C2B A:HEM142 4.4 22.6 1.0 C2A A:HEM142 4.4 26.4 1.0 CG A:HIS87 4.4 18.2 1.0 C3A A:HEM142 4.4 17.5 1.0 NE2 A:HIS58 4.5 20.0 1.0

Iron binding site 2 out of 4 in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Hemoglobin A Mutant Beta H63L Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:26.6 occ:1.00 FE B:HEM147 0.0 26.6 1.0 NA B:HEM147 2.1 24.8 1.0 NB B:HEM147 2.1 25.8 1.0 ND B:HEM147 2.1 30.7 1.0 NC B:HEM147 2.2 22.4 1.0 NE2 B:HIS92 2.2 24.8 1.0 C1B B:HEM147 3.1 27.5 1.0 C1A B:HEM147 3.1 31.0 1.0 C4A B:HEM147 3.1 26.0 1.0 C4D B:HEM147 3.1 28.6 1.0 C4B B:HEM147 3.1 29.7 1.0 C1D B:HEM147 3.1 21.9 1.0 C4C B:HEM147 3.1 22.1 1.0 CD2 B:HIS92 3.2 28.3 1.0 CE1 B:HIS92 3.2 29.6 1.0 C1C B:HEM147 3.2 20.5 1.0 CHA B:HEM147 3.4 25.6 1.0 CHB B:HEM147 3.4 23.1 1.0 CHD B:HEM147 3.5 18.5 1.0 CHC B:HEM147 3.5 24.8 1.0 CG2 B:VAL67 3.7 25.4 1.0 ND1 B:HIS92 4.3 25.1 1.0 C2B B:HEM147 4.3 25.3 1.0 C2A B:HEM147 4.3 27.3 1.0 C3A B:HEM147 4.3 24.6 1.0 C3B B:HEM147 4.3 31.4 1.0 CG B:HIS92 4.3 28.2 1.0 C3D B:HEM147 4.3 26.8 1.0 C2D B:HEM147 4.4 26.5 1.0 C3C B:HEM147 4.4 20.8 1.0 C2C B:HEM147 4.4 23.4 1.0 CD1 B:LEU96 4.8 30.2 1.0 CB B:VAL67 5.0 27.1 1.0

Iron binding site 3 out of 4 in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Hemoglobin A Mutant Beta H63L Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:20.2 occ:1.00 FE C:HEM142 0.0 20.2 1.0 NB C:HEM142 2.1 16.0 1.0 ND C:HEM142 2.1 24.4 1.0 NA C:HEM142 2.1 20.2 1.0 NC C:HEM142 2.1 19.1 1.0 NE2 C:HIS87 2.3 20.8 1.0 C4B C:HEM142 3.1 17.5 1.0 C4D C:HEM142 3.1 22.9 1.0 C1A C:HEM142 3.1 20.1 1.0 C1D C:HEM142 3.1 19.8 1.0 C1C C:HEM142 3.1 19.6 1.0 C1B C:HEM142 3.1 20.6 1.0 C4C C:HEM142 3.1 22.2 1.0 C4A C:HEM142 3.1 18.0 1.0 CD2 C:HIS87 3.3 24.7 1.0 CE1 C:HIS87 3.3 19.5 1.0 CHA C:HEM142 3.4 22.5 1.0 CHC C:HEM142 3.4 13.8 1.0 CHD C:HEM142 3.5 15.4 1.0 CHB C:HEM142 3.5 20.3 1.0 CE1 C:HIS58 4.1 20.4 1.0 C3B C:HEM142 4.3 15.7 1.0 C3D C:HEM142 4.3 23.2 1.0 CD1 C:LEU91 4.3 18.3 1.0 C2B C:HEM142 4.3 15.8 1.0 C2A C:HEM142 4.3 23.9 1.0 C2D C:HEM142 4.3 21.1 1.0 C2C C:HEM142 4.3 16.2 1.0 C3C C:HEM142 4.4 20.4 1.0 C3A C:HEM142 4.4 19.8 1.0 ND1 C:HIS87 4.4 20.8 1.0 CG C:HIS87 4.4 22.7 1.0 NE2 C:HIS58 4.5 21.8 1.0

Iron binding site 4 out of 4 in the Human Hemoglobin A Mutant Beta H63L Deoxy-Form


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Hemoglobin A Mutant Beta H63L Deoxy-Form within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:18.6 occ:1.00 FE D:HEM147 0.0 18.6 1.0 NB D:HEM147 2.1 20.8 1.0 NA D:HEM147 2.1 16.1 1.0 ND D:HEM147 2.1 16.3 1.0 NC D:HEM147 2.1 16.2 1.0 NE2 D:HIS92 2.2 19.4 1.0 CE1 D:HIS92 3.0 15.8 1.0 C1B D:HEM147 3.1 19.9 1.0 C4A D:HEM147 3.1 16.9 1.0 C4D D:HEM147 3.1 17.4 1.0 C4B D:HEM147 3.1 16.8 1.0 C1A D:HEM147 3.1 19.6 1.0 C1D D:HEM147 3.1 19.1 1.0 C4C D:HEM147 3.1 14.6 1.0 C1C D:HEM147 3.1 15.5 1.0 CD2 D:HIS92 3.3 17.7 1.0 CHB D:HEM147 3.4 19.0 1.0 CHA D:HEM147 3.4 17.8 1.0 CHD D:HEM147 3.5 16.2 1.0 CHC D:HEM147 3.5 15.5 1.0 CG2 D:VAL67 3.9 19.2 1.0 ND1 D:HIS92 4.2 19.2 1.0 C3B D:HEM147 4.3 18.6 1.0 C2B D:HEM147 4.3 16.8 1.0 C3A D:HEM147 4.3 21.6 1.0 C2A D:HEM147 4.3 15.9 1.0 C3D D:HEM147 4.3 19.8 1.0 C2D D:HEM147 4.3 21.5 1.0 CG D:HIS92 4.3 20.3 1.0 C3C D:HEM147 4.3 19.1 1.0 C2C D:HEM147 4.4 15.8 1.0 CD1 D:LEU96 4.8 18.8 1.0

I.Birukou, J.Soman, J.S.Olson. Determination of Pathways For Oxygen Binding to Human Hba Thesis.