Iron in PDB 3dut: The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35)

The structure of The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35), PDB code: 3dut was solved by V.N.Malashkevich, T.C.Balazs, S.C.Almo, R.E.Hirsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.99 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.256, 79.632, 62.346, 90.00, 98.66, 90.00
R / Rfree (%)	21.8 / 27.7

The binding sites of Iron atom in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) (pdb code 3dut). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35), PDB code: 3dut:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe150 b:20.3 occ:1.00 FE A:HEM150 0.0 20.3 1.0 ND A:HEM150 2.0 20.9 1.0 NB A:HEM150 2.1 21.9 1.0 NC A:HEM150 2.1 20.4 1.0 NA A:HEM150 2.1 21.4 1.0 NE2 A:HIS87 2.2 20.6 1.0 C1D A:HEM150 3.0 19.4 1.0 C1B A:HEM150 3.1 22.4 1.0 C4B A:HEM150 3.1 21.3 1.0 C1C A:HEM150 3.1 20.5 1.0 C4A A:HEM150 3.1 21.9 1.0 C4D A:HEM150 3.1 21.1 1.0 C1A A:HEM150 3.1 22.2 1.0 C4C A:HEM150 3.1 19.8 1.0 CD2 A:HIS87 3.2 20.6 1.0 CE1 A:HIS87 3.2 20.8 1.0 CHC A:HEM150 3.4 21.5 1.0 CHD A:HEM150 3.4 20.9 1.0 CHB A:HEM150 3.5 21.5 1.0 CHA A:HEM150 3.5 22.0 1.0 O A:HOH173 3.5 29.9 1.0 C2B A:HEM150 4.3 22.6 1.0 C2D A:HEM150 4.3 21.7 1.0 C3B A:HEM150 4.3 22.9 1.0 C3D A:HEM150 4.3 21.4 1.0 C2C A:HEM150 4.3 20.1 1.0 C2A A:HEM150 4.3 22.8 1.0 C3A A:HEM150 4.3 22.8 1.0 ND1 A:HIS87 4.3 20.0 1.0 CE1 A:HIS58 4.3 22.8 1.0 C3C A:HEM150 4.3 20.6 1.0 CG A:HIS87 4.3 18.2 1.0 CD1 A:LEU91 4.5 21.6 1.0 NE2 A:HIS58 4.5 23.6 1.0 CG2 A:VAL62 5.0 19.5 1.0

Iron binding site 2 out of 4 in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe150 b:24.3 occ:1.00 FE B:HEM150 0.0 24.3 1.0 NB B:HEM150 2.0 24.5 1.0 ND B:HEM150 2.1 24.9 1.0 NC B:HEM150 2.1 25.4 1.0 NA B:HEM150 2.1 24.3 1.0 NE2 B:HIS92 2.2 22.0 1.0 C4B B:HEM150 3.0 24.0 1.0 C1B B:HEM150 3.0 24.3 1.0 C1D B:HEM150 3.1 22.7 1.0 CE1 B:HIS92 3.1 22.5 1.0 C4A B:HEM150 3.1 25.3 1.0 C1C B:HEM150 3.1 24.4 1.0 C4D B:HEM150 3.2 24.2 1.0 C1A B:HEM150 3.2 25.7 1.0 C4C B:HEM150 3.2 23.7 1.0 CD2 B:HIS92 3.2 23.3 1.0 CHC B:HEM150 3.4 25.2 1.0 CHB B:HEM150 3.5 24.3 1.0 CHD B:HEM150 3.5 23.9 1.0 CHA B:HEM150 3.5 24.5 1.0 NE2 B:HIS63 4.0 31.9 1.0 CG2 B:VAL67 4.1 26.6 1.0 C3B B:HEM150 4.2 25.9 1.0 ND1 B:HIS92 4.2 23.1 1.0 C2B B:HEM150 4.2 24.3 1.0 C2D B:HEM150 4.3 24.2 1.0 CE1 B:HIS63 4.3 32.9 1.0 CG B:HIS92 4.3 21.5 1.0 C3D B:HEM150 4.3 24.2 1.0 C2C B:HEM150 4.4 24.4 1.0 C3A B:HEM150 4.4 25.2 1.0 C2A B:HEM150 4.4 25.4 1.0 C3C B:HEM150 4.4 25.0 1.0 CD1 B:LEU96 5.0 22.2 1.0

Iron binding site 3 out of 4 in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe150 b:24.3 occ:1.00 FE C:HEM150 0.0 24.3 1.0 NC C:HEM150 2.0 21.8 1.0 NB C:HEM150 2.0 22.6 1.0 ND C:HEM150 2.1 24.7 1.0 NA C:HEM150 2.1 22.9 1.0 NE2 C:HIS87 2.3 24.6 1.0 CE1 C:HIS87 3.0 25.1 1.0 C1C C:HEM150 3.0 24.1 1.0 C4B C:HEM150 3.1 22.0 1.0 C1D C:HEM150 3.1 24.1 1.0 C4C C:HEM150 3.1 23.1 1.0 C1B C:HEM150 3.1 21.4 1.0 C4D C:HEM150 3.1 25.2 1.0 C4A C:HEM150 3.1 23.5 1.0 C1A C:HEM150 3.2 24.9 1.0 CHC C:HEM150 3.4 21.8 1.0 CD2 C:HIS87 3.4 26.7 1.0 CHD C:HEM150 3.5 23.6 1.0 O C:HOH293 3.5 39.6 1.0 CHB C:HEM150 3.5 21.6 1.0 CHA C:HEM150 3.5 24.7 1.0 C3C C:HEM150 4.2 23.5 1.0 ND1 C:HIS87 4.2 24.7 1.0 C2C C:HEM150 4.2 20.9 1.0 CE1 C:HIS58 4.3 27.4 1.0 C3B C:HEM150 4.3 21.9 1.0 C2B C:HEM150 4.3 21.6 1.0 C2D C:HEM150 4.3 25.6 1.0 C3D C:HEM150 4.3 25.5 1.0 C3A C:HEM150 4.4 24.1 1.0 C2A C:HEM150 4.4 25.5 1.0 NE2 C:HIS58 4.4 31.4 1.0 CG C:HIS87 4.5 24.3 1.0 CD1 C:LEU91 4.5 30.1 1.0

Iron binding site 4 out of 4 in the The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe150 b:19.1 occ:1.00 FE D:HEM150 0.0 19.1 1.0 NC D:HEM150 2.0 18.8 1.0 ND D:HEM150 2.0 19.1 1.0 NA D:HEM150 2.1 19.9 1.0 NB D:HEM150 2.1 19.2 1.0 NE2 D:HIS92 2.1 17.0 1.0 C1D D:HEM150 3.0 16.0 1.0 C1C D:HEM150 3.0 17.8 1.0 C1A D:HEM150 3.0 22.1 1.0 C4C D:HEM150 3.1 19.0 1.0 CE1 D:HIS92 3.1 14.1 1.0 C4B D:HEM150 3.1 18.5 1.0 C1B D:HEM150 3.1 19.6 1.0 C4D D:HEM150 3.1 19.3 1.0 C4A D:HEM150 3.1 21.3 1.0 CD2 D:HIS92 3.2 15.8 1.0 CHD D:HEM150 3.4 21.7 1.0 CHA D:HEM150 3.4 20.2 1.0 CHC D:HEM150 3.4 18.8 1.0 CHB D:HEM150 3.5 17.9 1.0 ND1 D:HIS92 4.2 21.1 1.0 C3C D:HEM150 4.2 20.4 1.0 NE2 D:HIS63 4.3 27.4 1.0 C2D D:HEM150 4.3 19.9 1.0 C2B D:HEM150 4.3 20.9 1.0 C2C D:HEM150 4.3 19.6 1.0 C3B D:HEM150 4.3 19.5 1.0 C2A D:HEM150 4.3 21.5 1.0 C3A D:HEM150 4.3 21.9 1.0 CG D:HIS92 4.3 13.9 1.0 CG2 D:VAL67 4.3 21.4 1.0 C3D D:HEM150 4.4 18.5 1.0 CE1 D:HIS63 4.7 27.4 1.0 CD1 D:LEU96 4.8 18.6 1.0

V.N.Malashkevich, T.C.Balazs, S.C.Almo, R.E.Hirsch. The High Salt (Phosphate) Crystal Structure of Deoxy Hemoglobin E (GLU26LYS) at Physiological pH (pH 7.35) To Be Published.