Iron in PDB 1buw: Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A

The structure of Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A, PDB code: 1buw was solved by N.-L.Chan, P.H.Rogers, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.100, 101.200, 61.100, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.4

The binding sites of Iron atom in the Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A (pdb code 1buw). 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 S-Nitroso-Nitrosyl Human Hemoglobin A, PDB code: 1buw:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A


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 S-Nitroso-Nitrosyl Human Hemoglobin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:11.8 occ:1.00 FE A:HEM142 0.0 11.8 1.0 N A:NO143 1.7 15.2 1.0 NC A:HEM142 2.0 8.2 1.0 ND A:HEM142 2.0 9.5 1.0 NA A:HEM142 2.0 11.7 1.0 NB A:HEM142 2.0 14.0 1.0 NE2 A:HIS87 2.3 12.2 1.0 O A:NO143 2.7 17.4 1.0 C4C A:HEM142 3.0 10.6 1.0 C4A A:HEM142 3.0 13.4 1.0 C1D A:HEM142 3.0 10.1 1.0 C1C A:HEM142 3.0 9.2 1.0 C1B A:HEM142 3.0 12.0 1.0 C4D A:HEM142 3.0 13.4 1.0 C1A A:HEM142 3.1 14.5 1.0 C4B A:HEM142 3.1 11.9 1.0 CE1 A:HIS87 3.2 12.1 1.0 CD2 A:HIS87 3.2 9.4 1.0 CHD A:HEM142 3.4 11.3 1.0 CHB A:HEM142 3.4 11.8 1.0 CHC A:HEM142 3.4 9.9 1.0 CHA A:HEM142 3.5 14.3 1.0 C3C A:HEM142 4.2 7.1 1.0 C2D A:HEM142 4.3 10.7 1.0 C3D A:HEM142 4.3 13.3 1.0 C3A A:HEM142 4.3 13.1 1.0 C2C A:HEM142 4.3 8.3 1.0 C2B A:HEM142 4.3 13.1 1.0 C2A A:HEM142 4.3 15.7 1.0 NE2 A:HIS58 4.3 13.3 1.0 C3B A:HEM142 4.3 15.6 1.0 ND1 A:HIS87 4.3 10.1 1.0 CG A:HIS87 4.4 13.9 1.0 CG2 A:VAL62 4.7 15.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A


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 S-Nitroso-Nitrosyl Human Hemoglobin A within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:13.1 occ:1.00 FE B:HEM147 0.0 13.1 1.0 N B:NO148 1.7 19.4 1.0 ND B:HEM147 2.0 10.3 1.0 NA B:HEM147 2.0 13.1 1.0 NB B:HEM147 2.0 11.8 1.0 NC B:HEM147 2.0 11.7 1.0 NE2 B:HIS92 2.3 12.4 1.0 O B:NO148 2.5 14.9 1.0 C1A B:HEM147 3.0 13.0 1.0 C4D B:HEM147 3.0 12.4 1.0 C1D B:HEM147 3.0 8.5 1.0 C4A B:HEM147 3.0 9.7 1.0 C4B B:HEM147 3.0 9.7 1.0 C1C B:HEM147 3.0 7.4 1.0 C4C B:HEM147 3.1 10.7 1.0 C1B B:HEM147 3.1 9.8 1.0 CE1 B:HIS92 3.3 17.1 1.0 CD2 B:HIS92 3.3 13.3 1.0 CHA B:HEM147 3.4 13.4 1.0 CHC B:HEM147 3.4 8.8 1.0 CHD B:HEM147 3.4 9.1 1.0 CHB B:HEM147 3.4 11.1 1.0 C3D B:HEM147 4.2 14.5 1.0 C2A B:HEM147 4.2 16.1 1.0 C2D B:HEM147 4.3 10.3 1.0 C3A B:HEM147 4.3 12.0 1.0 C2C B:HEM147 4.3 7.7 1.0 C3C B:HEM147 4.3 9.4 1.0 C3B B:HEM147 4.3 11.6 1.0 C2B B:HEM147 4.3 9.3 1.0 NE2 B:HIS63 4.3 17.9 1.0 ND1 B:HIS92 4.4 11.5 1.0 CG B:HIS92 4.4 17.6 1.0 CG2 B:VAL67 4.5 4.9 1.0

Iron binding site 3 out of 4 in the Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A


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 S-Nitroso-Nitrosyl Human Hemoglobin A within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:11.5 occ:1.00 FE C:HEM142 0.0 11.5 1.0 N C:NO143 1.8 19.1 1.0 NB C:HEM142 2.0 8.9 1.0 ND C:HEM142 2.0 12.3 1.0 NC C:HEM142 2.0 9.1 1.0 NA C:HEM142 2.0 9.4 1.0 NE2 C:HIS87 2.3 7.7 1.0 O C:NO143 2.6 15.0 1.0 C4B C:HEM142 3.0 8.2 1.0 C1A C:HEM142 3.0 13.1 1.0 C1D C:HEM142 3.0 13.0 1.0 C1C C:HEM142 3.0 7.0 1.0 C4C C:HEM142 3.0 7.8 1.0 C4D C:HEM142 3.1 13.2 1.0 C1B C:HEM142 3.1 10.3 1.0 C4A C:HEM142 3.1 10.1 1.0 CE1 C:HIS87 3.3 20.2 1.0 CD2 C:HIS87 3.3 14.5 1.0 CHC C:HEM142 3.4 6.8 1.0 CHD C:HEM142 3.4 9.3 1.0 CHA C:HEM142 3.4 10.4 1.0 CHB C:HEM142 3.5 8.3 1.0 C3B C:HEM142 4.2 8.4 1.0 C3D C:HEM142 4.3 12.6 1.0 C2B C:HEM142 4.3 9.4 1.0 C2A C:HEM142 4.3 11.8 1.0 C2D C:HEM142 4.3 12.4 1.0 C3A C:HEM142 4.3 11.8 1.0 C3C C:HEM142 4.3 9.2 1.0 C2C C:HEM142 4.3 8.1 1.0 NE2 C:HIS58 4.3 13.2 1.0 ND1 C:HIS87 4.4 8.1 1.0 CG C:HIS87 4.4 11.8 1.0 CG2 C:VAL62 4.8 7.0 1.0

Iron binding site 4 out of 4 in the Crystal Structure of S-Nitroso-Nitrosyl Human Hemoglobin A


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 S-Nitroso-Nitrosyl Human Hemoglobin A within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:15.3 occ:1.00 FE D:HEM147 0.0 15.3 1.0 N D:NO148 1.7 15.3 1.0 NB D:HEM147 2.0 12.1 1.0 ND D:HEM147 2.0 18.2 1.0 NA D:HEM147 2.0 15.2 1.0 NC D:HEM147 2.0 13.9 1.0 NE2 D:HIS92 2.3 16.7 1.0 O D:NO148 2.5 19.7 1.0 C4A D:HEM147 3.0 14.6 1.0 C4B D:HEM147 3.0 13.7 1.0 C1D D:HEM147 3.0 21.2 1.0 C1A D:HEM147 3.1 14.2 1.0 C1B D:HEM147 3.1 14.0 1.0 C4C D:HEM147 3.1 15.9 1.0 C1C D:HEM147 3.1 12.1 1.0 C4D D:HEM147 3.1 21.9 1.0 CE1 D:HIS92 3.2 19.0 1.0 CD2 D:HIS92 3.3 18.3 1.0 CHB D:HEM147 3.4 14.7 1.0 CHC D:HEM147 3.4 12.4 1.0 CHD D:HEM147 3.4 18.4 1.0 CHA D:HEM147 3.5 17.6 1.0 NE2 D:HIS63 4.2 17.7 1.0 C3A D:HEM147 4.3 14.7 1.0 C2A D:HEM147 4.3 18.8 1.0 C2D D:HEM147 4.3 24.3 1.0 C3D D:HEM147 4.3 26.1 1.0 C2B D:HEM147 4.3 13.3 1.0 C3B D:HEM147 4.3 13.6 1.0 C2C D:HEM147 4.3 14.7 1.0 C3C D:HEM147 4.3 15.4 1.0 ND1 D:HIS92 4.4 17.2 1.0 CG D:HIS92 4.4 17.3 1.0 CG2 D:VAL67 4.7 16.6 1.0

N.L.Chan, P.H.Rogers, A.Arnone. Crystal Structure of the S-Nitroso Form of Liganded Human Hemoglobin. Biochemistry V. 37 16459 1998.
ISSN: ISSN 0006-2960
PubMed: 9843411
DOI: 10.1021/BI9816711