Iron in PDB 1nwi: Crystal Structure of Co-Hbi Transformed to An Unligated State

The structure of Crystal Structure of Co-Hbi Transformed to An Unligated State, PDB code: 1nwi was solved by 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)	30.95 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.810, 44.210, 87.120, 90.00, 115.38, 90.00
R / Rfree (%)	19.4 / 21.8

The binding sites of Iron atom in the Crystal Structure of Co-Hbi Transformed to An Unligated State (pdb code 1nwi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Co-Hbi Transformed to An Unligated State, PDB code: 1nwi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Co-Hbi Transformed to An Unligated State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Co-Hbi Transformed to An Unligated State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe147 b:22.5 occ:1.00 FE A:HEM147 0.0 22.5 1.0 NA A:HEM147 2.0 22.5 1.0 NB A:HEM147 2.0 22.5 1.0 ND A:HEM147 2.0 22.5 1.0 NE2 A:HIS101 2.0 18.3 1.0 NC A:HEM147 2.1 22.5 1.0 CD2 A:HIS101 3.0 18.3 1.0 CE1 A:HIS101 3.0 18.3 1.0 C4A A:HEM147 3.1 22.5 1.0 C1A A:HEM147 3.1 22.5 1.0 C1B A:HEM147 3.1 22.5 1.0 C4D A:HEM147 3.1 22.5 1.0 C1D A:HEM147 3.1 22.5 1.0 C4B A:HEM147 3.1 22.5 1.0 C4C A:HEM147 3.1 22.5 1.0 C1C A:HEM147 3.1 22.5 1.0 CHB A:HEM147 3.4 22.5 1.0 CHA A:HEM147 3.5 22.5 1.0 CHD A:HEM147 3.5 22.5 1.0 CHC A:HEM147 3.5 22.5 1.0 ND1 A:HIS101 4.2 18.3 1.0 CG A:HIS101 4.2 18.3 1.0 C3A A:HEM147 4.3 22.5 1.0 C2A A:HEM147 4.3 22.5 1.0 C2B A:HEM147 4.3 22.5 1.0 C3D A:HEM147 4.3 22.5 1.0 C2D A:HEM147 4.3 22.5 1.0 C3B A:HEM147 4.3 22.5 1.0 C2C A:HEM147 4.4 22.5 1.0 C3C A:HEM147 4.4 22.5 1.0 CE1 A:HIS69 4.6 23.5 1.0 CZ A:PHE97 4.7 19.7 1.0 NH1 A:ARG104 4.9 30.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Co-Hbi Transformed to An Unligated State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Co-Hbi Transformed to An Unligated State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:22.5 occ:1.00 FE B:HEM147 0.0 22.5 1.0 NA B:HEM147 2.0 22.5 1.0 ND B:HEM147 2.0 22.5 1.0 NB B:HEM147 2.0 22.5 1.0 NE2 B:HIS101 2.1 18.3 1.0 NC B:HEM147 2.1 22.5 1.0 CE1 B:HIS101 3.0 18.3 1.0 C4A B:HEM147 3.1 22.5 1.0 C1A B:HEM147 3.1 22.5 1.0 C4D B:HEM147 3.1 22.5 1.0 C1D B:HEM147 3.1 22.5 1.0 C1B B:HEM147 3.1 22.5 1.0 CD2 B:HIS101 3.1 18.3 1.0 C4B B:HEM147 3.1 22.5 1.0 C4C B:HEM147 3.1 22.5 1.0 C1C B:HEM147 3.1 22.5 1.0 CHA B:HEM147 3.4 22.5 1.0 CHB B:HEM147 3.4 22.5 1.0 CHD B:HEM147 3.5 22.5 1.0 CHC B:HEM147 3.5 22.5 1.0 O B:HOH149 3.6 29.2 1.0 ND1 B:HIS101 4.2 18.3 1.0 CG B:HIS101 4.2 18.3 1.0 C3A B:HEM147 4.3 22.5 1.0 C2A B:HEM147 4.3 22.5 1.0 C3D B:HEM147 4.3 22.5 1.0 C2D B:HEM147 4.3 22.5 1.0 C2B B:HEM147 4.3 22.5 1.0 C3B B:HEM147 4.3 22.5 1.0 C2C B:HEM147 4.4 22.5 1.0 C3C B:HEM147 4.4 22.5 1.0 CE1 B:HIS69 4.6 23.5 1.0 CZ B:PHE97 4.9 19.7 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Co-Hbi Transformed to An Unligated State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Co-Hbi Transformed to An Unligated State within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe147 b:22.5 occ:1.00 FE C:HEM147 0.0 22.5 1.0 NA C:HEM147 2.0 22.5 1.0 NE2 C:HIS101 2.0 18.3 1.0 ND C:HEM147 2.0 22.5 1.0 NB C:HEM147 2.0 22.5 1.0 NC C:HEM147 2.1 22.5 1.0 CE1 C:HIS101 3.0 18.3 1.0 CD2 C:HIS101 3.1 18.3 1.0 C1A C:HEM147 3.1 22.5 1.0 C4A C:HEM147 3.1 22.5 1.0 C4D C:HEM147 3.1 22.5 1.0 C1B C:HEM147 3.1 22.5 1.0 C1D C:HEM147 3.1 22.5 1.0 C4B C:HEM147 3.1 22.5 1.0 C1C C:HEM147 3.1 22.5 1.0 C4C C:HEM147 3.1 22.5 1.0 CHA C:HEM147 3.5 22.5 1.0 CHB C:HEM147 3.5 22.5 1.0 CHD C:HEM147 3.5 22.5 1.0 CHC C:HEM147 3.5 22.5 1.0 O C:HOH168 3.9 31.3 1.0 ND1 C:HIS101 4.2 18.3 1.0 CG C:HIS101 4.2 18.3 1.0 C2A C:HEM147 4.3 22.5 1.0 C3A C:HEM147 4.3 22.5 1.0 C3D C:HEM147 4.3 22.5 1.0 C2D C:HEM147 4.3 22.5 1.0 C2B C:HEM147 4.3 22.5 1.0 C3B C:HEM147 4.4 22.5 1.0 C2C C:HEM147 4.4 22.5 1.0 C3C C:HEM147 4.4 22.5 1.0 CE1 C:HIS69 4.5 23.5 1.0 CZ C:PHE97 4.8 19.7 1.0 NH1 C:ARG104 5.0 30.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Co-Hbi Transformed to An Unligated State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Co-Hbi Transformed to An Unligated State within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:22.5 occ:1.00 FE D:HEM147 0.0 22.5 1.0 NA D:HEM147 2.0 22.5 1.0 NB D:HEM147 2.0 22.5 1.0 ND D:HEM147 2.0 22.5 1.0 NE2 D:HIS101 2.1 18.3 1.0 NC D:HEM147 2.1 22.5 1.0 CE1 D:HIS101 3.0 18.3 1.0 C4A D:HEM147 3.1 22.5 1.0 C1B D:HEM147 3.1 22.5 1.0 CD2 D:HIS101 3.1 18.3 1.0 C1A D:HEM147 3.1 22.5 1.0 C4D D:HEM147 3.1 22.5 1.0 C1D D:HEM147 3.1 22.5 1.0 C4B D:HEM147 3.1 22.5 1.0 C4C D:HEM147 3.1 22.5 1.0 C1C D:HEM147 3.1 22.5 1.0 CHB D:HEM147 3.5 22.5 1.0 CHA D:HEM147 3.5 22.5 1.0 CHD D:HEM147 3.5 22.5 1.0 CHC D:HEM147 3.5 22.5 1.0 ND1 D:HIS101 4.2 18.3 1.0 CG D:HIS101 4.2 18.3 1.0 C3A D:HEM147 4.3 22.5 1.0 C2A D:HEM147 4.3 22.5 1.0 C2B D:HEM147 4.3 22.5 1.0 C3D D:HEM147 4.3 22.5 1.0 C2D D:HEM147 4.3 22.5 1.0 C3B D:HEM147 4.3 22.5 1.0 C2C D:HEM147 4.4 22.5 1.0 C3C D:HEM147 4.4 22.5 1.0 CE1 D:HIS69 4.6 23.5 1.0 CZ D:PHE97 4.8 19.7 1.0 NH1 D:ARG104 5.0 30.5 1.0 CE1 D:PHE111 5.0 16.8 1.0

J.E.Knapp, W.E.Royer Jr.. Ligand-Linked Structural Transitions in Crystals of A Cooperative Dimeric Hemoglobin. Biochemistry V. 42 4640 2003.
ISSN: ISSN 0006-2960
PubMed: 12705827
DOI: 10.1021/BI027136P