Iron in PDB 3d17: A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin

The structure of A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin, PDB code: 3d17 was solved by M.K.Safo, F.N.Musayev, J.Jenkins, D.J.Abraham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.282, 87.282, 174.466, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 29.7

The binding sites of Iron atom in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin (pdb code 3d17). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin, PDB code: 3d17:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:30.7 occ:1.00 FE A:HEM143 0.0 30.7 1.0 C A:CMO142 2.0 31.4 0.8 NA A:HEM143 2.0 27.0 1.0 NB A:HEM143 2.0 28.9 1.0 NE2 A:HIS87 2.0 29.1 1.0 ND A:HEM143 2.0 29.4 1.0 NC A:HEM143 2.0 26.8 1.0 CE1 A:HIS87 2.9 23.8 1.0 CD2 A:HIS87 3.0 29.0 1.0 C4A A:HEM143 3.0 28.5 1.0 C1A A:HEM143 3.0 30.3 1.0 C4B A:HEM143 3.0 28.1 1.0 C1B A:HEM143 3.0 25.5 1.0 C1C A:HEM143 3.1 23.0 1.0 C4D A:HEM143 3.1 26.7 1.0 C1D A:HEM143 3.1 32.2 1.0 C4C A:HEM143 3.1 20.2 1.0 O A:CMO142 3.2 31.8 0.8 CHC A:HEM143 3.4 28.3 1.0 CHB A:HEM143 3.4 26.8 1.0 CHA A:HEM143 3.4 27.7 1.0 CHD A:HEM143 3.5 23.2 1.0 ND1 A:HIS87 4.0 26.2 1.0 CG A:HIS87 4.1 30.6 1.0 C3A A:HEM143 4.2 33.6 1.0 C2B A:HEM143 4.2 20.4 1.0 C2A A:HEM143 4.2 32.0 1.0 C3B A:HEM143 4.3 31.4 1.0 C3D A:HEM143 4.3 19.9 1.0 C2C A:HEM143 4.3 22.7 1.0 C2D A:HEM143 4.3 32.6 1.0 C3C A:HEM143 4.3 25.4 1.0 NE2 A:HIS58 4.6 51.4 1.0 CG1 A:VAL62 4.8 19.0 1.0

Iron binding site 2 out of 4 in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe150 b:41.0 occ:0.90 FE B:HEM150 0.0 41.0 0.9 C B:CMO147 1.9 35.7 1.0 ND B:HEM150 2.0 36.0 1.0 NA B:HEM150 2.0 37.7 1.0 NB B:HEM150 2.0 38.8 1.0 NE2 B:HIS92 2.0 35.7 1.0 NC B:HEM150 2.0 36.8 1.0 CE1 B:HIS92 3.0 39.6 1.0 C4A B:HEM150 3.0 41.5 1.0 C1D B:HEM150 3.0 34.0 1.0 C4D B:HEM150 3.0 39.8 1.0 C1A B:HEM150 3.0 38.8 1.0 C1B B:HEM150 3.0 39.6 1.0 C4C B:HEM150 3.1 33.1 1.0 O B:CMO147 3.1 41.4 0.9 C4B B:HEM150 3.1 42.2 1.0 CD2 B:HIS92 3.1 33.1 1.0 C1C B:HEM150 3.1 32.8 1.0 CHB B:HEM150 3.4 42.8 1.0 CHA B:HEM150 3.4 36.5 1.0 CHD B:HEM150 3.4 35.8 1.0 CHC B:HEM150 3.5 34.3 1.0 ND1 B:HIS92 4.1 37.6 1.0 C3D B:HEM150 4.2 43.4 1.0 C3A B:HEM150 4.2 43.0 1.0 CG B:HIS92 4.2 35.7 1.0 C2D B:HEM150 4.2 39.0 1.0 C2A B:HEM150 4.3 42.4 1.0 C2B B:HEM150 4.3 40.9 1.0 C2C B:HEM150 4.4 29.1 1.0 C3B B:HEM150 4.4 39.3 1.0 C3C B:HEM150 4.4 29.3 1.0 CG2 B:VAL67 4.6 31.5 1.0

Iron binding site 3 out of 4 in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe143 b:42.2 occ:1.00 FE C:HEM143 0.0 42.2 1.0 NA C:HEM143 2.0 45.6 1.0 ND C:HEM143 2.0 46.4 1.0 NC C:HEM143 2.0 35.2 1.0 NB C:HEM143 2.0 45.5 1.0 NE2 C:HIS87 2.1 37.0 1.0 C4A C:HEM143 3.1 52.1 1.0 C4C C:HEM143 3.1 24.0 1.0 C1A C:HEM143 3.1 47.9 1.0 C1C C:HEM143 3.1 28.8 1.0 CD2 C:HIS87 3.1 34.6 1.0 C1D C:HEM143 3.1 44.0 1.0 C4D C:HEM143 3.1 49.6 1.0 CE1 C:HIS87 3.1 37.1 1.0 C1B C:HEM143 3.1 49.8 1.0 C4B C:HEM143 3.1 43.9 1.0 CHD C:HEM143 3.5 28.7 1.0 CHB C:HEM143 3.5 52.9 1.0 CHA C:HEM143 3.5 44.9 1.0 CHC C:HEM143 3.5 33.8 1.0 ND1 C:HIS87 4.2 35.1 1.0 CG C:HIS87 4.2 40.3 1.0 C2C C:HEM143 4.3 25.0 1.0 C2A C:HEM143 4.3 47.5 1.0 C3C C:HEM143 4.3 29.5 1.0 C3A C:HEM143 4.3 50.8 1.0 C2B C:HEM143 4.3 45.9 1.0 C3D C:HEM143 4.3 46.5 1.0 C3B C:HEM143 4.4 45.8 1.0 C2D C:HEM143 4.4 45.6 1.0 NE2 C:HIS58 4.5 77.1 1.0 CG1 C:VAL62 4.6 41.1 1.0

Iron binding site 4 out of 4 in the A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:31.1 occ:1.00 FE D:HEM148 0.0 31.1 1.0 C D:CMO149 1.9 32.5 1.0 NA D:HEM148 2.0 36.0 1.0 ND D:HEM148 2.0 37.1 1.0 NB D:HEM148 2.0 34.1 1.0 NE2 D:HIS92 2.0 34.3 1.0 NC D:HEM148 2.0 34.1 1.0 CE1 D:HIS92 3.0 41.6 1.0 C1A D:HEM148 3.0 44.2 1.0 C4A D:HEM148 3.0 45.9 1.0 C1B D:HEM148 3.0 36.1 1.0 C4D D:HEM148 3.0 38.1 1.0 C1D D:HEM148 3.1 40.5 1.0 C4B D:HEM148 3.1 29.6 1.0 C4C D:HEM148 3.1 34.9 1.0 O D:CMO149 3.1 33.2 1.0 C1C D:HEM148 3.1 33.0 1.0 CD2 D:HIS92 3.1 36.8 1.0 CHB D:HEM148 3.4 45.0 1.0 CHA D:HEM148 3.4 45.2 1.0 CHD D:HEM148 3.5 35.4 1.0 CHC D:HEM148 3.5 29.0 1.0 ND1 D:HIS92 4.2 35.9 1.0 C2B D:HEM148 4.2 32.3 1.0 C2A D:HEM148 4.2 46.9 1.0 C3A D:HEM148 4.2 49.4 1.0 CG D:HIS92 4.3 38.3 1.0 C3B D:HEM148 4.3 31.0 1.0 C3D D:HEM148 4.3 35.7 1.0 C2D D:HEM148 4.3 38.8 1.0 C2C D:HEM148 4.3 38.6 1.0 C3C D:HEM148 4.4 40.6 1.0 CG2 D:VAL67 4.7 28.9 1.0

J.Jenkins, F.N.Musayev, D.J.Abraham, M.K.Safo. A Triply Ligated Crystal Structure of Relaxed State Human Hemoglobin To Be Published.