Iron in PDB 3uhk: Hbi (K96R) Without Ligand Bound

The structure of Hbi (K96R) Without Ligand Bound, PDB code: 3uhk was solved by Z.Ren, V.Srajer, J.E.Knapp, W.E.Royer Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.91 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.880, 44.040, 87.230, 90.00, 115.33, 90.00
R / Rfree (%)	19.4 / 22.1

The binding sites of Iron atom in the Hbi (K96R) Without Ligand Bound (pdb code 3uhk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Hbi (K96R) Without Ligand Bound, PDB code: 3uhk:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Hbi (K96R) Without Ligand Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Hbi (K96R) Without Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe147 b:20.0 occ:1.00 FE A:HEM147 0.0 20.0 1.0 ND A:HEM147 2.0 20.0 1.0 NA A:HEM147 2.0 20.0 1.0 NC A:HEM147 2.0 20.0 1.0 NB A:HEM147 2.0 20.0 1.0 NE2 A:HIS101 2.1 19.0 1.0 CE1 A:HIS101 3.1 19.0 1.0 C4D A:HEM147 3.1 20.0 1.0 C4A A:HEM147 3.1 20.0 1.0 C1D A:HEM147 3.1 20.0 1.0 C1B A:HEM147 3.1 20.0 1.0 C4C A:HEM147 3.1 20.0 1.0 C1A A:HEM147 3.1 20.0 1.0 C1C A:HEM147 3.1 20.0 1.0 C4B A:HEM147 3.1 20.0 1.0 CD2 A:HIS101 3.1 19.0 1.0 O A:HOH182 3.3 36.5 1.0 CHD A:HEM147 3.5 20.0 1.0 CHB A:HEM147 3.5 20.0 1.0 CHC A:HEM147 3.5 20.0 1.0 CHA A:HEM147 3.5 20.0 1.0 ND1 A:HIS101 4.2 19.0 1.0 CG A:HIS101 4.3 19.0 1.0 C3A A:HEM147 4.3 20.0 1.0 C2A A:HEM147 4.3 20.0 1.0 C2B A:HEM147 4.3 20.0 1.0 C2C A:HEM147 4.3 20.0 1.0 C2D A:HEM147 4.3 20.0 1.0 C3D A:HEM147 4.3 20.0 1.0 C3B A:HEM147 4.3 20.0 1.0 C3C A:HEM147 4.3 20.0 1.0 CE1 A:HIS69 4.6 15.8 1.0 CZ A:PHE97 4.8 13.5 1.0

Iron binding site 2 out of 4 in the Hbi (K96R) Without Ligand Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Hbi (K96R) Without Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:16.7 occ:1.00 FE B:HEM147 0.0 16.7 1.0 NA B:HEM147 2.0 16.7 1.0 ND B:HEM147 2.0 16.7 1.0 NB B:HEM147 2.0 16.7 1.0 NC B:HEM147 2.0 16.7 1.0 NE2 B:HIS101 2.1 10.9 1.0 C4D B:HEM147 3.1 16.7 1.0 C1B B:HEM147 3.1 16.7 1.0 C1D B:HEM147 3.1 16.7 1.0 C4A B:HEM147 3.1 16.7 1.0 C4B B:HEM147 3.1 16.7 1.0 C1A B:HEM147 3.1 16.7 1.0 C1C B:HEM147 3.1 16.7 1.0 C4C B:HEM147 3.1 16.7 1.0 CE1 B:HIS101 3.1 10.9 1.0 CD2 B:HIS101 3.1 10.9 1.0 O B:HOH152 3.3 25.7 1.0 CHA B:HEM147 3.4 16.7 1.0 CHB B:HEM147 3.4 16.7 1.0 CHC B:HEM147 3.4 16.7 1.0 CHD B:HEM147 3.5 16.7 1.0 ND1 B:HIS101 4.2 10.9 1.0 CG B:HIS101 4.3 10.9 1.0 C3D B:HEM147 4.3 16.7 1.0 C2B B:HEM147 4.3 16.7 1.0 C2D B:HEM147 4.3 16.7 1.0 C3A B:HEM147 4.3 16.7 1.0 C2A B:HEM147 4.3 16.7 1.0 C3B B:HEM147 4.3 16.7 1.0 C2C B:HEM147 4.3 16.7 1.0 C3C B:HEM147 4.3 16.7 1.0 CE1 B:HIS69 4.7 15.1 1.0 CZ B:PHE97 4.9 10.7 1.0 NE2 B:HIS69 5.0 15.1 1.0

Iron binding site 3 out of 4 in the Hbi (K96R) Without Ligand Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Hbi (K96R) Without Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe147 b:18.6 occ:1.00 FE C:HEM147 0.0 18.6 1.0 NA C:HEM147 2.0 18.6 1.0 ND C:HEM147 2.0 18.6 1.0 NC C:HEM147 2.0 18.6 1.0 NB C:HEM147 2.0 18.6 1.0 NE2 C:HIS101 2.1 10.2 1.0 CE1 C:HIS101 3.1 10.2 1.0 C1A C:HEM147 3.1 18.6 1.0 C4A C:HEM147 3.1 18.6 1.0 C1D C:HEM147 3.1 18.6 1.0 C4D C:HEM147 3.1 18.6 1.0 C1C C:HEM147 3.1 18.6 1.0 C4C C:HEM147 3.1 18.6 1.0 C1B C:HEM147 3.1 18.6 1.0 C4B C:HEM147 3.1 18.6 1.0 CD2 C:HIS101 3.1 10.2 1.0 CHA C:HEM147 3.5 18.6 1.0 CHD C:HEM147 3.5 18.6 1.0 CHB C:HEM147 3.5 18.6 1.0 CHC C:HEM147 3.5 18.6 1.0 O C:HOH163 3.6 32.6 1.0 ND1 C:HIS101 4.2 10.2 1.0 CG C:HIS101 4.2 10.2 1.0 C3A C:HEM147 4.3 18.6 1.0 C2A C:HEM147 4.3 18.6 1.0 C2D C:HEM147 4.3 18.6 1.0 C3D C:HEM147 4.3 18.6 1.0 C2C C:HEM147 4.3 18.6 1.0 C2B C:HEM147 4.3 18.6 1.0 C3C C:HEM147 4.3 18.6 1.0 C3B C:HEM147 4.3 18.6 1.0 CE1 C:HIS69 4.6 16.1 1.0 CZ C:PHE97 4.8 15.1 1.0 CE1 C:PHE111 4.9 12.8 1.0

Iron binding site 4 out of 4 in the Hbi (K96R) Without Ligand Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Hbi (K96R) Without Ligand Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:20.6 occ:1.00 FE D:HEM147 0.0 20.6 1.0 NB D:HEM147 2.0 20.6 1.0 ND D:HEM147 2.0 20.6 1.0 NA D:HEM147 2.0 20.6 1.0 NC D:HEM147 2.1 20.6 1.0 NE2 D:HIS101 2.1 18.2 1.0 CE1 D:HIS101 3.1 18.2 1.0 C1B D:HEM147 3.1 20.6 1.0 C4B D:HEM147 3.1 20.6 1.0 C4A D:HEM147 3.1 20.6 1.0 C1D D:HEM147 3.1 20.6 1.0 C4D D:HEM147 3.1 20.6 1.0 C1A D:HEM147 3.1 20.6 1.0 CD2 D:HIS101 3.1 18.2 1.0 C1C D:HEM147 3.1 20.6 1.0 C4C D:HEM147 3.1 20.6 1.0 CHB D:HEM147 3.5 20.6 1.0 CHA D:HEM147 3.5 20.6 1.0 CHD D:HEM147 3.5 20.6 1.0 CHC D:HEM147 3.5 20.6 1.0 O D:HOH152 3.6 27.0 1.0 ND1 D:HIS101 4.2 18.2 1.0 CG D:HIS101 4.2 18.2 1.0 C2B D:HEM147 4.3 20.6 1.0 C3B D:HEM147 4.3 20.6 1.0 C3A D:HEM147 4.3 20.6 1.0 C2A D:HEM147 4.3 20.6 1.0 C3D D:HEM147 4.3 20.6 1.0 C2D D:HEM147 4.3 20.6 1.0 C2C D:HEM147 4.4 20.6 1.0 C3C D:HEM147 4.4 20.6 1.0 CE1 D:HIS69 4.5 13.9 1.0 CZ D:PHE97 4.8 16.7 1.0 CE1 D:PHE111 4.9 15.2 1.0 NH1 D:ARG104 4.9 28.1 1.0 NE2 D:HIS69 4.9 13.9 1.0

Z.Ren, V.Srajer, J.E.Knapp, W.E.Royer. Cooperative Macromolecular Device Revealed By Meta-Analysis of Static and Time-Resolved Structures. Proc.Natl.Acad.Sci.Usa V. 109 107 2012.
ISSN: ISSN 0027-8424
PubMed: 22171006
DOI: 10.1073/PNAS.1109213108