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Iron in PDB 2hbs: The High Resolution Crystal Structure of Deoxyhemoglobin S

Protein crystallography data

The structure of The High Resolution Crystal Structure of Deoxyhemoglobin S, PDB code: 2hbs was solved by D.J.Harrington, K.Adachi, W.E.Royer Junior, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 63.344, 185.681, 52.933, 90.00, 92.74, 90.00
R / Rfree (%) 16.5 / 21.5

Iron Binding Sites:

The binding sites of Iron atom in the The High Resolution Crystal Structure of Deoxyhemoglobin S (pdb code 2hbs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the The High Resolution Crystal Structure of Deoxyhemoglobin S, PDB code: 2hbs:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 2hbs

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Iron binding site 1 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe153

b:16.3
occ:1.00
FE A:HEM153 0.0 16.3 1.0
ND A:HEM153 1.9 19.3 1.0
NA A:HEM153 2.0 19.3 1.0
NB A:HEM153 2.0 17.6 1.0
NC A:HEM153 2.1 20.5 1.0
NE2 A:HIS87 2.5 13.0 1.0
C1A A:HEM153 3.0 18.7 1.0
C4D A:HEM153 3.0 20.9 1.0
C1D A:HEM153 3.0 18.7 1.0
C4A A:HEM153 3.0 18.8 1.0
C4B A:HEM153 3.0 17.7 1.0
C1B A:HEM153 3.1 14.9 1.0
C4C A:HEM153 3.1 17.1 1.0
C1C A:HEM153 3.1 15.1 1.0
CE1 A:HIS87 3.2 11.6 1.0
O A:HOH289 3.3 30.5 1.0
CHA A:HEM153 3.4 17.1 1.0
CHB A:HEM153 3.4 14.1 1.0
CHD A:HEM153 3.4 17.6 1.0
CHC A:HEM153 3.5 16.7 1.0
CD2 A:HIS87 3.6 12.0 1.0
C2A A:HEM153 4.2 22.2 1.0
C3B A:HEM153 4.3 16.8 1.0
C2D A:HEM153 4.3 17.8 1.0
C3D A:HEM153 4.3 20.4 1.0
C2B A:HEM153 4.3 16.1 1.0
C3A A:HEM153 4.3 19.5 1.0
CD1 A:LEU91 4.4 21.2 1.0
ND1 A:HIS87 4.4 11.6 1.0
C3C A:HEM153 4.4 13.9 1.0
C2C A:HEM153 4.4 15.7 1.0
CG A:HIS87 4.5 13.1 1.0
NE2 A:HIS58 4.6 14.9 1.0
CE1 A:HIS58 4.7 14.1 1.0

Iron binding site 2 out of 8 in 2hbs

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Iron binding site 2 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe153

b:13.1
occ:1.00
FE B:HEM153 0.0 13.1 1.0
ND B:HEM153 2.0 11.3 1.0
NB B:HEM153 2.0 11.8 1.0
NA B:HEM153 2.0 10.9 1.0
NC B:HEM153 2.1 15.2 1.0
NE2 B:HIS92 2.4 6.4 1.0
C4D B:HEM153 3.0 12.3 1.0
C1D B:HEM153 3.0 14.9 1.0
C1A B:HEM153 3.1 10.5 1.0
C4B B:HEM153 3.1 12.6 1.0
C4A B:HEM153 3.1 10.8 1.0
CE1 B:HIS92 3.1 8.4 1.0
C1B B:HEM153 3.1 13.3 1.0
C1C B:HEM153 3.1 13.8 1.0
C4C B:HEM153 3.2 13.6 1.0
CD2 B:HIS92 3.3 5.3 1.0
CHA B:HEM153 3.4 10.4 1.0
CHC B:HEM153 3.5 10.9 1.0
CHD B:HEM153 3.5 13.0 1.0
CHB B:HEM153 3.5 9.0 1.0
NE2 B:HIS63 4.2 15.4 1.0
C2D B:HEM153 4.2 14.1 1.0
C3D B:HEM153 4.2 14.9 1.0
ND1 B:HIS92 4.3 8.7 1.0
CG B:HIS92 4.3 4.1 1.0
C3B B:HEM153 4.3 13.5 1.0
C2A B:HEM153 4.3 13.3 1.0
C2B B:HEM153 4.3 12.4 1.0
C3A B:HEM153 4.4 10.6 1.0
CG2 B:VAL67 4.4 8.6 1.0
C3C B:HEM153 4.4 12.2 1.0
C2C B:HEM153 4.4 16.0 1.0
CE1 B:HIS63 4.5 15.1 1.0
CD1 B:LEU96 4.9 7.9 1.0

Iron binding site 3 out of 8 in 2hbs

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Iron binding site 3 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe153

b:14.5
occ:1.00
FE C:HEM153 0.0 14.5 1.0
ND C:HEM153 2.0 12.3 1.0
NA C:HEM153 2.0 16.7 1.0
NC C:HEM153 2.0 12.0 1.0
NB C:HEM153 2.0 13.1 1.0
NE2 C:HIS87 2.4 6.7 1.0
C4D C:HEM153 3.0 11.5 1.0
C1A C:HEM153 3.0 15.5 1.0
C4B C:HEM153 3.0 12.4 1.0
C1D C:HEM153 3.0 10.8 1.0
C1C C:HEM153 3.1 13.2 1.0
CE1 C:HIS87 3.1 10.8 1.0
C4C C:HEM153 3.1 10.3 1.0
C4A C:HEM153 3.1 7.6 1.0
C1B C:HEM153 3.1 10.6 1.0
CD2 C:HIS87 3.3 10.3 1.0
CHA C:HEM153 3.3 11.0 1.0
CHC C:HEM153 3.4 13.4 1.0
CHD C:HEM153 3.4 13.3 1.0
CHB C:HEM153 3.5 10.6 1.0
O C:HOH335 3.5 21.6 1.0
C2A C:HEM153 4.2 15.1 1.0
C3D C:HEM153 4.2 15.0 1.0
ND1 C:HIS87 4.3 11.4 1.0
C2D C:HEM153 4.3 12.6 1.0
C3B C:HEM153 4.3 9.9 1.0
C2C C:HEM153 4.3 10.4 1.0
C3A C:HEM153 4.3 8.9 1.0
CG C:HIS87 4.3 7.8 1.0
C3C C:HEM153 4.3 12.5 1.0
C2B C:HEM153 4.3 9.4 1.0
CD1 C:LEU91 4.6 10.5 1.0
NE2 C:HIS58 4.6 12.7 1.0
CE1 C:HIS58 4.9 9.6 1.0

Iron binding site 4 out of 8 in 2hbs

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Iron binding site 4 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe153

b:19.2
occ:1.00
FE D:HEM153 0.0 19.2 1.0
NA D:HEM153 2.0 21.3 1.0
ND D:HEM153 2.0 20.2 1.0
NB D:HEM153 2.0 17.5 1.0
NC D:HEM153 2.0 14.9 1.0
NE2 D:HIS92 2.6 8.4 1.0
C1A D:HEM153 3.0 21.1 1.0
C4A D:HEM153 3.0 20.3 1.0
C4D D:HEM153 3.0 18.0 1.0
C4B D:HEM153 3.1 16.2 1.0
C1C D:HEM153 3.1 14.3 1.0
C1B D:HEM153 3.1 13.4 1.0
C1D D:HEM153 3.1 15.9 1.0
C4C D:HEM153 3.1 13.7 1.0
CE1 D:HIS92 3.3 7.1 1.0
CHA D:HEM153 3.4 18.2 1.0
CHC D:HEM153 3.4 14.7 1.0
CHB D:HEM153 3.4 16.5 1.0
CD2 D:HIS92 3.5 6.2 1.0
CHD D:HEM153 3.5 14.7 1.0
CG1 D:VAL67 4.0 10.1 1.0
C2A D:HEM153 4.3 23.0 1.0
C3A D:HEM153 4.3 20.3 1.0
C3D D:HEM153 4.3 20.8 1.0
C2C D:HEM153 4.3 13.3 1.0
C3B D:HEM153 4.3 18.5 1.0
NE2 D:HIS63 4.3 23.7 1.0
C2B D:HEM153 4.3 16.5 1.0
C2D D:HEM153 4.4 18.3 1.0
C3C D:HEM153 4.4 14.2 1.0
ND1 D:HIS92 4.5 11.4 1.0
CG D:HIS92 4.5 6.5 1.0
CE1 D:HIS63 4.7 19.9 1.0
CB D:VAL67 4.8 14.4 1.0
CD1 D:LEU96 4.9 18.3 1.0

Iron binding site 5 out of 8 in 2hbs

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Iron binding site 5 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe153

b:18.0
occ:1.00
FE E:HEM153 0.0 18.0 1.0
ND E:HEM153 2.0 19.1 1.0
NA E:HEM153 2.0 21.2 1.0
NB E:HEM153 2.0 17.0 1.0
NC E:HEM153 2.1 18.5 1.0
NE2 E:HIS87 2.6 17.0 1.0
C4D E:HEM153 3.0 20.2 1.0
C1D E:HEM153 3.1 20.5 1.0
C1A E:HEM153 3.1 22.0 1.0
C1B E:HEM153 3.1 17.1 1.0
C4B E:HEM153 3.1 15.8 1.0
C4A E:HEM153 3.1 21.8 1.0
C4C E:HEM153 3.1 15.1 1.0
C1C E:HEM153 3.1 15.2 1.0
CE1 E:HIS87 3.4 15.2 1.0
CHA E:HEM153 3.4 21.7 1.0
CHD E:HEM153 3.4 19.0 1.0
CHB E:HEM153 3.4 21.2 1.0
CHC E:HEM153 3.5 13.5 1.0
CD2 E:HIS87 3.6 14.4 1.0
O E:HOH228 3.7 24.6 1.0
C3D E:HEM153 4.2 19.7 1.0
C2D E:HEM153 4.3 21.0 1.0
C3B E:HEM153 4.3 17.0 1.0
C2A E:HEM153 4.3 25.3 1.0
C2B E:HEM153 4.3 16.3 1.0
C3A E:HEM153 4.4 22.2 1.0
C2C E:HEM153 4.4 12.1 1.0
C3C E:HEM153 4.4 14.6 1.0
CD1 E:LEU91 4.5 10.7 1.0
NE2 E:HIS58 4.5 24.0 1.0
ND1 E:HIS87 4.6 14.3 1.0
CG E:HIS87 4.6 15.7 1.0
CE1 E:HIS58 4.8 21.8 1.0
CG2 E:VAL62 4.8 12.2 1.0

Iron binding site 6 out of 8 in 2hbs

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Iron binding site 6 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe153

b:13.1
occ:1.00
FE F:HEM153 0.0 13.1 1.0
ND F:HEM153 2.0 13.5 1.0
NB F:HEM153 2.0 14.2 1.0
NC F:HEM153 2.0 17.5 1.0
NA F:HEM153 2.1 15.5 1.0
NE2 F:HIS92 2.5 9.2 1.0
C1D F:HEM153 3.1 16.6 1.0
C1B F:HEM153 3.1 17.8 1.0
C4C F:HEM153 3.1 16.3 1.0
C4D F:HEM153 3.1 16.4 1.0
C1A F:HEM153 3.1 16.3 1.0
C1C F:HEM153 3.1 15.6 1.0
C4B F:HEM153 3.1 14.2 1.0
C4A F:HEM153 3.1 15.2 1.0
CE1 F:HIS92 3.2 7.5 1.0
CD2 F:HIS92 3.4 8.7 1.0
CHD F:HEM153 3.4 15.9 1.0
CHA F:HEM153 3.5 13.6 1.0
CHC F:HEM153 3.5 12.4 1.0
CHB F:HEM153 3.5 14.0 1.0
NE2 F:HIS63 4.3 11.6 1.0
C2D F:HEM153 4.3 16.5 1.0
C3D F:HEM153 4.3 18.0 1.0
C3C F:HEM153 4.3 16.2 1.0
ND1 F:HIS92 4.3 10.9 1.0
C2B F:HEM153 4.4 14.6 1.0
C2C F:HEM153 4.4 18.8 1.0
C2A F:HEM153 4.4 19.3 1.0
C3B F:HEM153 4.4 12.6 1.0
C3A F:HEM153 4.4 16.3 1.0
CG2 F:VAL67 4.4 12.8 1.0
CG F:HIS92 4.4 7.1 1.0
CE1 F:HIS63 4.6 12.7 1.0
CD1 F:LEU96 4.9 7.5 1.0

Iron binding site 7 out of 8 in 2hbs

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Iron binding site 7 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe153

b:16.2
occ:1.00
FE G:HEM153 0.0 16.2 1.0
NC G:HEM153 2.0 11.6 1.0
ND G:HEM153 2.0 15.1 1.0
NA G:HEM153 2.0 15.9 1.0
NB G:HEM153 2.0 14.8 1.0
NE2 G:HIS87 2.5 4.7 1.0
C4D G:HEM153 3.0 13.2 1.0
C1C G:HEM153 3.0 9.3 1.0
C4C G:HEM153 3.0 12.5 1.0
C1D G:HEM153 3.0 12.2 1.0
C4B G:HEM153 3.1 12.1 1.0
C1A G:HEM153 3.1 16.6 1.0
C4A G:HEM153 3.1 12.4 1.0
C1B G:HEM153 3.1 12.2 1.0
CE1 G:HIS87 3.2 8.2 1.0
CHA G:HEM153 3.4 10.5 1.0
CHC G:HEM153 3.4 7.9 1.0
CHD G:HEM153 3.4 11.4 1.0
O G:HOH207 3.5 12.7 1.0
CHB G:HEM153 3.5 15.8 1.0
CD2 G:HIS87 3.6 8.1 1.0
C2C G:HEM153 4.3 10.4 1.0
C3D G:HEM153 4.3 15.1 1.0
C3C G:HEM153 4.3 10.4 1.0
C2D G:HEM153 4.3 13.6 1.0
C3B G:HEM153 4.3 13.1 1.0
C3A G:HEM153 4.3 14.7 1.0
C2A G:HEM153 4.4 18.9 1.0
C2B G:HEM153 4.4 13.2 1.0
CD1 G:LEU91 4.4 9.5 1.0
NE2 G:HIS58 4.4 9.9 1.0
ND1 G:HIS87 4.4 7.9 1.0
CG G:HIS87 4.6 6.8 1.0
CE1 G:HIS58 4.7 11.3 1.0

Iron binding site 8 out of 8 in 2hbs

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Iron binding site 8 out of 8 in the The High Resolution Crystal Structure of Deoxyhemoglobin S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of The High Resolution Crystal Structure of Deoxyhemoglobin S within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe153

b:15.2
occ:1.00
FE H:HEM153 0.0 15.2 1.0
NA H:HEM153 2.0 17.5 1.0
NB H:HEM153 2.0 14.1 1.0
ND H:HEM153 2.0 18.0 1.0
NC H:HEM153 2.0 15.1 1.0
NE2 H:HIS92 2.4 7.5 1.0
C4A H:HEM153 3.0 16.7 1.0
C1A H:HEM153 3.0 18.8 1.0
C4B H:HEM153 3.0 11.6 1.0
C1B H:HEM153 3.1 10.1 1.0
C1C H:HEM153 3.1 13.2 1.0
C4D H:HEM153 3.1 16.8 1.0
C1D H:HEM153 3.1 13.3 1.0
C4C H:HEM153 3.1 11.0 1.0
CE1 H:HIS92 3.2 8.4 1.0
CD2 H:HIS92 3.3 9.6 1.0
CHC H:HEM153 3.4 13.7 1.0
CHB H:HEM153 3.4 12.3 1.0
CHA H:HEM153 3.4 20.1 1.0
CHD H:HEM153 3.5 14.9 1.0
CG2 H:VAL67 4.2 11.8 1.0
C2A H:HEM153 4.2 19.4 1.0
C3A H:HEM153 4.2 18.4 1.0
C3B H:HEM153 4.3 13.3 1.0
C2B H:HEM153 4.3 13.4 1.0
C2D H:HEM153 4.3 14.4 1.0
C2C H:HEM153 4.3 12.2 1.0
ND1 H:HIS92 4.3 8.7 1.0
C3D H:HEM153 4.3 19.2 1.0
C3C H:HEM153 4.4 10.8 1.0
CG H:HIS92 4.4 6.1 1.0
NE2 H:HIS63 4.5 15.7 1.0
CE1 H:HIS63 4.7 16.8 1.0
CD1 H:LEU96 4.9 10.8 1.0
CE1 H:PHE103 4.9 17.6 1.0

Reference:

D.J.Harrington, K.Adachi, W.E.Royer Jr.. The High Resolution Crystal Structure of Deoxyhemoglobin S. J.Mol.Biol. V. 272 398 1997.
ISSN: ISSN 0022-2836
PubMed: 9325099
DOI: 10.1006/JMBI.1997.1253
Page generated: Sun Dec 13 14:46:02 2020

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