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

Protein crystallography data

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

Iron Binding Sites:

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 1buw

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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 1buw

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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 1buw

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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 1buw

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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

Reference:

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
Page generated: Sun Dec 13 14:08:10 2020

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