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Iron in PDB 1uiw: Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2

Protein crystallography data

The structure of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2, PDB code: 1uiw was solved by S.-Y.Park, N.Shibayama, J.R.H.Tame, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.11 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.137, 96.338, 102.476, 90.00, 101.79, 90.00
R / Rfree (%) 17.2 / 20.5

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 (pdb code 1uiw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2, PDB code: 1uiw:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 1uiw

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Iron binding site 1 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe142

b:7.0
occ:1.00
FE A:HEM142 0.0 7.0 1.0
NB A:HEM142 2.1 8.0 1.0
NC A:HEM142 2.1 5.9 1.0
NA A:HEM142 2.1 7.7 1.0
ND A:HEM142 2.2 7.3 1.0
NE2 A:HIS87 2.3 6.6 1.0
C4B A:HEM142 3.1 6.6 1.0
CE1 A:HIS87 3.1 8.4 1.0
C1C A:HEM142 3.1 6.8 1.0
C1B A:HEM142 3.2 6.8 1.0
C4A A:HEM142 3.2 7.0 1.0
C1A A:HEM142 3.2 7.5 1.0
C4C A:HEM142 3.2 5.7 1.0
C1D A:HEM142 3.2 6.0 1.0
C4D A:HEM142 3.2 7.0 1.0
CD2 A:HIS87 3.4 7.7 1.0
CHC A:HEM142 3.5 7.8 1.0
CHA A:HEM142 3.5 7.6 1.0
CHB A:HEM142 3.5 7.4 1.0
CHD A:HEM142 3.5 6.2 1.0
O A:HOH153 3.6 11.8 1.0
ND1 A:HIS87 4.3 8.1 1.0
C3B A:HEM142 4.4 7.5 1.0
C2B A:HEM142 4.4 6.8 1.0
C3A A:HEM142 4.4 8.5 1.0
C2C A:HEM142 4.4 6.6 1.0
C3C A:HEM142 4.4 6.2 1.0
C2A A:HEM142 4.4 9.1 1.0
C2D A:HEM142 4.4 6.9 1.0
C3D A:HEM142 4.4 7.6 1.0
CG A:HIS87 4.5 6.8 1.0
CE1 A:HIS58 4.5 8.9 1.0
CD1 A:LEU91 4.6 9.4 1.0
NE2 A:HIS58 4.6 10.6 1.0

Iron binding site 2 out of 8 in 1uiw

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Iron binding site 2 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe147

b:9.9
occ:1.00
FE B:HEM147 0.0 9.9 1.0
ND B:HEM147 2.1 10.1 1.0
NC B:HEM147 2.1 8.7 1.0
NA B:HEM147 2.1 11.0 1.0
NB B:HEM147 2.1 10.1 1.0
NE2 B:HIS92 2.2 9.9 1.0
C4D B:HEM147 3.1 10.4 1.0
C4C B:HEM147 3.1 9.4 1.0
C1D B:HEM147 3.1 10.5 1.0
C1B B:HEM147 3.1 9.3 1.0
C4A B:HEM147 3.1 10.8 1.0
C4B B:HEM147 3.1 9.1 1.0
CE1 B:HIS92 3.1 12.4 1.0
C1A B:HEM147 3.1 11.5 1.0
C1C B:HEM147 3.1 9.2 1.0
CD2 B:HIS92 3.3 9.1 1.0
CHD B:HEM147 3.5 11.2 1.0
CHB B:HEM147 3.5 10.8 1.0
CHA B:HEM147 3.5 12.7 1.0
CHC B:HEM147 3.5 8.9 1.0
CG2 B:VAL67 4.2 9.5 1.0
NE2 B:HIS63 4.2 12.9 1.0
ND1 B:HIS92 4.3 11.7 1.0
C2B B:HEM147 4.3 9.3 1.0
C3C B:HEM147 4.4 9.4 1.0
C3D B:HEM147 4.4 11.9 1.0
C2D B:HEM147 4.4 12.4 1.0
C3B B:HEM147 4.4 9.9 1.0
C2C B:HEM147 4.4 9.6 1.0
C3A B:HEM147 4.4 12.8 1.0
C2A B:HEM147 4.4 12.5 1.0
CG B:HIS92 4.4 10.9 1.0
CE1 B:HIS63 4.6 13.6 1.0

Iron binding site 3 out of 8 in 1uiw

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Iron binding site 3 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe142

b:8.2
occ:1.00
FE C:HEM142 0.0 8.2 1.0
NB C:HEM142 2.1 8.1 1.0
NA C:HEM142 2.1 7.7 1.0
NC C:HEM142 2.1 6.9 1.0
ND C:HEM142 2.2 9.1 1.0
NE2 C:HIS87 2.3 8.4 1.0
C4A C:HEM142 3.1 7.7 1.0
C1B C:HEM142 3.1 8.1 1.0
CE1 C:HIS87 3.1 8.2 1.0
C1D C:HEM142 3.1 7.0 1.0
C4C C:HEM142 3.1 7.4 1.0
C4B C:HEM142 3.2 8.2 1.0
C1C C:HEM142 3.2 7.9 1.0
C1A C:HEM142 3.2 9.1 1.0
C4D C:HEM142 3.2 6.8 1.0
CD2 C:HIS87 3.4 7.8 1.0
O C:HOH163 3.4 18.8 1.0
CHB C:HEM142 3.5 8.2 1.0
CHD C:HEM142 3.5 7.8 1.0
CHC C:HEM142 3.5 7.7 1.0
CHA C:HEM142 3.5 7.5 1.0
ND1 C:HIS87 4.3 7.7 1.0
C3B C:HEM142 4.4 8.9 1.0
C3A C:HEM142 4.4 9.8 1.0
C2B C:HEM142 4.4 7.9 1.0
C2C C:HEM142 4.4 6.5 1.0
C2A C:HEM142 4.4 9.5 1.0
C2D C:HEM142 4.4 8.8 1.0
C3C C:HEM142 4.4 7.6 1.0
C3D C:HEM142 4.4 8.1 1.0
CG C:HIS87 4.5 7.5 1.0
CE1 C:HIS58 4.6 14.4 1.0
CD1 C:LEU91 4.6 10.0 1.0
NE2 C:HIS58 4.6 14.0 1.0

Iron binding site 4 out of 8 in 1uiw

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Iron binding site 4 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe147

b:8.1
occ:1.00
FE D:HEM147 0.0 8.1 1.0
NC D:HEM147 2.1 7.8 1.0
NA D:HEM147 2.1 8.4 1.0
NB D:HEM147 2.1 7.9 1.0
ND D:HEM147 2.1 8.2 1.0
NE2 D:HIS92 2.3 7.8 1.0
C4C D:HEM147 3.1 6.8 1.0
C4B D:HEM147 3.1 7.3 1.0
C4A D:HEM147 3.1 7.5 1.0
C1D D:HEM147 3.1 7.3 1.0
C1C D:HEM147 3.1 7.8 1.0
C1A D:HEM147 3.1 9.1 1.0
C1B D:HEM147 3.1 8.5 1.0
C4D D:HEM147 3.1 7.6 1.0
CE1 D:HIS92 3.2 8.2 1.0
CD2 D:HIS92 3.3 7.6 1.0
CHD D:HEM147 3.5 6.7 1.0
CHC D:HEM147 3.5 7.6 1.0
CHA D:HEM147 3.5 8.2 1.0
CHB D:HEM147 3.5 8.8 1.0
CG2 D:VAL67 4.0 10.2 1.0
ND1 D:HIS92 4.3 7.7 1.0
C3A D:HEM147 4.4 8.9 1.0
C2B D:HEM147 4.4 8.3 1.0
C3B D:HEM147 4.4 8.6 1.0
NE2 D:HIS63 4.4 10.3 1.0
C3C D:HEM147 4.4 7.4 1.0
C2C D:HEM147 4.4 6.9 1.0
C2A D:HEM147 4.4 10.2 1.0
C2D D:HEM147 4.4 9.7 1.0
C3D D:HEM147 4.4 8.7 1.0
CG D:HIS92 4.4 7.3 1.0
CE1 D:HIS63 4.9 10.8 1.0

Iron binding site 5 out of 8 in 1uiw

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Iron binding site 5 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe142

b:7.1
occ:1.00
FE E:HEM142 0.0 7.1 1.0
NA E:HEM142 2.1 6.9 1.0
NC E:HEM142 2.1 6.4 1.0
NB E:HEM142 2.1 7.8 1.0
ND E:HEM142 2.2 8.0 1.0
NE2 E:HIS87 2.3 8.1 1.0
C4B E:HEM142 3.1 6.4 1.0
CE1 E:HIS87 3.1 9.3 1.0
C1C E:HEM142 3.1 5.9 1.0
C1A E:HEM142 3.2 8.1 1.0
C4A E:HEM142 3.2 8.1 1.0
C4C E:HEM142 3.2 6.5 1.0
C1D E:HEM142 3.2 6.6 1.0
C4D E:HEM142 3.2 7.9 1.0
C1B E:HEM142 3.2 8.7 1.0
CD2 E:HIS87 3.4 8.8 1.0
CHC E:HEM142 3.4 6.4 1.0
O E:HOH147 3.5 9.4 1.0
CHA E:HEM142 3.5 9.0 1.0
CHD E:HEM142 3.5 6.4 1.0
CHB E:HEM142 3.5 7.1 1.0
ND1 E:HIS87 4.3 7.2 1.0
C3A E:HEM142 4.4 7.7 1.0
C3B E:HEM142 4.4 8.1 1.0
C2C E:HEM142 4.4 7.0 1.0
C2A E:HEM142 4.4 10.2 1.0
C3C E:HEM142 4.4 7.4 1.0
C2B E:HEM142 4.4 7.5 1.0
C2D E:HEM142 4.4 7.0 1.0
C3D E:HEM142 4.4 8.1 1.0
CG E:HIS87 4.5 7.1 1.0
CD1 E:LEU91 4.6 9.3 1.0
CE1 E:HIS58 4.6 8.8 1.0
NE2 E:HIS58 4.7 9.5 1.0

Iron binding site 6 out of 8 in 1uiw

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Iron binding site 6 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe147

b:12.1
occ:1.00
FE F:HEM147 0.0 12.1 1.0
NB F:HEM147 2.1 12.0 1.0
ND F:HEM147 2.1 12.7 1.0
NA F:HEM147 2.1 13.0 1.0
NC F:HEM147 2.1 12.9 1.0
NE2 F:HIS92 2.2 13.1 1.0
CE1 F:HIS92 3.1 10.8 1.0
C1B F:HEM147 3.1 13.6 1.0
C1D F:HEM147 3.1 14.4 1.0
C4D F:HEM147 3.1 14.5 1.0
C4A F:HEM147 3.1 15.1 1.0
C4B F:HEM147 3.1 12.0 1.0
C4C F:HEM147 3.2 13.2 1.0
C1A F:HEM147 3.2 14.6 1.0
C1C F:HEM147 3.2 13.2 1.0
CD2 F:HIS92 3.3 11.2 1.0
CHB F:HEM147 3.5 14.2 1.0
CHD F:HEM147 3.5 14.2 1.0
CHA F:HEM147 3.5 14.2 1.0
CHC F:HEM147 3.5 11.2 1.0
CG2 F:VAL67 4.2 15.1 1.0
ND1 F:HIS92 4.3 12.0 1.0
NE2 F:HIS63 4.3 18.5 1.0
C2B F:HEM147 4.3 13.0 1.0
C3B F:HEM147 4.3 12.9 1.0
C3D F:HEM147 4.4 15.8 1.0
C2D F:HEM147 4.4 16.4 1.0
C3A F:HEM147 4.4 16.4 1.0
C2A F:HEM147 4.4 16.2 1.0
C2C F:HEM147 4.4 13.5 1.0
C3C F:HEM147 4.4 12.9 1.0
CG F:HIS92 4.4 11.1 1.0
CE1 F:HIS63 4.7 19.2 1.0
CD1 F:LEU96 5.0 14.4 1.0

Iron binding site 7 out of 8 in 1uiw

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Iron binding site 7 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe142

b:9.1
occ:1.00
FE G:HEM142 0.0 9.1 1.0
ND G:HEM142 2.1 9.8 1.0
NC G:HEM142 2.1 10.1 1.0
NA G:HEM142 2.2 9.6 1.0
NB G:HEM142 2.2 8.9 1.0
NE2 G:HIS87 2.3 9.3 1.0
CE1 G:HIS87 3.1 8.6 1.0
C1D G:HEM142 3.1 9.4 1.0
C4D G:HEM142 3.1 10.2 1.0
C4C G:HEM142 3.2 9.9 1.0
C1C G:HEM142 3.2 9.4 1.0
C1A G:HEM142 3.2 11.5 1.0
C4B G:HEM142 3.2 8.3 1.0
C4A G:HEM142 3.2 10.5 1.0
C1B G:HEM142 3.2 8.9 1.0
O G:HOH252 3.3 25.4 1.0
CD2 G:HIS87 3.4 8.5 1.0
CHD G:HEM142 3.5 8.6 1.0
CHC G:HEM142 3.5 9.2 1.0
CHA G:HEM142 3.5 11.1 1.0
CHB G:HEM142 3.6 10.1 1.0
ND1 G:HIS87 4.3 9.5 1.0
CE1 G:HIS58 4.3 14.6 1.0
C2D G:HEM142 4.4 11.0 1.0
C3D G:HEM142 4.4 11.2 1.0
C3C G:HEM142 4.4 9.9 1.0
C2C G:HEM142 4.4 8.4 1.0
C3A G:HEM142 4.4 10.9 1.0
C2A G:HEM142 4.4 13.4 1.0
C3B G:HEM142 4.4 9.8 1.0
C2B G:HEM142 4.4 9.7 1.0
CG G:HIS87 4.5 8.5 1.0
NE2 G:HIS58 4.5 16.3 1.0
CD1 G:LEU91 4.6 10.3 1.0

Iron binding site 8 out of 8 in 1uiw

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Iron binding site 8 out of 8 in the Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe147

b:6.5
occ:1.00
FE H:HEM147 0.0 6.5 1.0
ND H:HEM147 2.1 7.7 1.0
NB H:HEM147 2.1 7.4 1.0
NA H:HEM147 2.1 5.0 1.0
NC H:HEM147 2.1 5.5 1.0
NE2 H:HIS92 2.3 6.6 1.0
C4B H:HEM147 3.1 4.8 1.0
C1A H:HEM147 3.1 6.8 1.0
C4D H:HEM147 3.1 6.9 1.0
C1C H:HEM147 3.1 5.5 1.0
C1D H:HEM147 3.1 7.0 1.0
C1B H:HEM147 3.2 6.6 1.0
C4C H:HEM147 3.2 7.3 1.0
CE1 H:HIS92 3.2 7.8 1.0
C4A H:HEM147 3.2 6.5 1.0
CD2 H:HIS92 3.3 6.1 1.0
CHA H:HEM147 3.5 7.5 1.0
CHC H:HEM147 3.5 6.0 1.0
CHB H:HEM147 3.5 6.4 1.0
CHD H:HEM147 3.5 7.2 1.0
CG2 H:VAL67 4.2 9.8 1.0
NE2 H:HIS63 4.3 9.2 1.0
ND1 H:HIS92 4.3 7.7 1.0
C3B H:HEM147 4.3 7.2 1.0
C2B H:HEM147 4.4 5.4 1.0
C2C H:HEM147 4.4 5.3 1.0
C2D H:HEM147 4.4 7.2 1.0
C2A H:HEM147 4.4 7.4 1.0
C3C H:HEM147 4.4 6.4 1.0
C3A H:HEM147 4.4 6.6 1.0
C3D H:HEM147 4.4 8.1 1.0
CG H:HIS92 4.5 6.4 1.0

Reference:

S.-Y.Park, N.Shibayama, T.Hiraki, J.R.H.Tame. Crystal Structures of Unliganded and Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82BETA1 and Lys 82BETA2 Biochemistry V. 43 8711 2004.
ISSN: ISSN 0006-2960
PubMed: 15236579
DOI: 10.1021/BI049932W
Page generated: Sun Dec 13 14:33:31 2020

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