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Iron in PDB 4hrt: Scapharca Tetrameric Hemoglobin, Unliganded

Protein crystallography data

The structure of Scapharca Tetrameric Hemoglobin, Unliganded, PDB code: 4hrt was solved by W.E.Royer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.32 / 1.46
Space group P 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 94.353, 100.958, 127.165, 90.00, 90.00, 90.00
R / Rfree (%) 13.3 / 17.5

Iron Binding Sites:

The binding sites of Iron atom in the Scapharca Tetrameric Hemoglobin, Unliganded (pdb code 4hrt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Scapharca Tetrameric Hemoglobin, Unliganded, PDB code: 4hrt:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 1 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:8.9
occ:1.00
FE A:HEM201 0.0 8.9 1.0
ND A:HEM201 1.9 8.7 1.0
NA A:HEM201 2.0 8.9 1.0
NB A:HEM201 2.1 9.0 1.0
NC A:HEM201 2.1 9.9 1.0
NE2 A:HIS101 2.4 7.7 1.0
C4D A:HEM201 3.0 9.3 1.0
C1D A:HEM201 3.0 8.4 1.0
C4B A:HEM201 3.0 9.0 1.0
C1A A:HEM201 3.1 8.8 1.0
C1B A:HEM201 3.1 8.0 1.0
C4A A:HEM201 3.1 8.8 1.0
C4C A:HEM201 3.1 8.9 1.0
C1C A:HEM201 3.1 9.1 1.0
CE1 A:HIS101 3.3 8.2 1.0
CD2 A:HIS101 3.4 8.4 1.0
CHA A:HEM201 3.4 8.8 1.0
CHD A:HEM201 3.4 8.6 1.0
CHB A:HEM201 3.5 8.9 1.0
CHC A:HEM201 3.5 9.3 1.0
O A:HOH309 3.6 11.2 1.0
CE1 A:HIS69 4.1 9.6 1.0
C2D A:HEM201 4.3 8.5 1.0
C3D A:HEM201 4.3 8.8 1.0
C2A A:HEM201 4.3 8.6 1.0
C3A A:HEM201 4.3 8.1 1.0
C2B A:HEM201 4.3 8.4 1.0
C3B A:HEM201 4.3 8.9 1.0
C2C A:HEM201 4.3 8.9 1.0
C3C A:HEM201 4.3 8.5 1.0
ND1 A:HIS101 4.5 8.3 1.0
CG A:HIS101 4.5 8.4 1.0
NH2 A:ARG104 4.6 17.5 1.0
NE2 A:HIS69 4.6 8.6 1.0
CZ A:PHE97 4.8 8.7 1.0
CE1 A:PHE111 4.9 10.3 1.0

Iron binding site 2 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 2 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:8.8
occ:1.00
FE B:HEM201 0.0 8.8 1.0
ND B:HEM201 1.9 9.8 1.0
NA B:HEM201 2.0 9.0 1.0
NC B:HEM201 2.1 9.3 1.0
NB B:HEM201 2.1 9.5 1.0
NE2 B:HIS103 2.3 8.5 1.0
C4D B:HEM201 3.0 8.5 1.0
C1D B:HEM201 3.0 9.0 1.0
C4B B:HEM201 3.0 8.4 1.0
C1A B:HEM201 3.1 8.3 1.0
C4C B:HEM201 3.1 9.7 1.0
C1B B:HEM201 3.1 8.0 1.0
C1C B:HEM201 3.1 8.6 1.0
C4A B:HEM201 3.1 8.0 1.0
CE1 B:HIS103 3.3 9.2 1.0
CD2 B:HIS103 3.3 8.9 1.0
CHA B:HEM201 3.4 8.7 1.0
CHD B:HEM201 3.4 9.5 1.0
CHC B:HEM201 3.5 9.7 1.0
CHB B:HEM201 3.5 8.1 1.0
O B:HOH473 3.6 23.7 1.0
C2D B:HEM201 4.3 9.1 1.0
C3D B:HEM201 4.3 9.2 1.0
CE1 B:HIS71 4.3 9.2 1.0
C2A B:HEM201 4.3 8.8 1.0
C3C B:HEM201 4.3 10.2 1.0
C2B B:HEM201 4.3 8.3 1.0
C2C B:HEM201 4.3 9.2 1.0
C3A B:HEM201 4.3 7.4 1.0
C3B B:HEM201 4.3 8.4 1.0
ND1 B:HIS103 4.4 9.0 1.0
CG B:HIS103 4.4 8.8 1.0
NH2 B:ARG106 4.5 10.1 0.6
CZ B:PHE53 4.6 9.5 1.0
CZ B:PHE99 4.7 8.8 1.0
NE2 B:HIS71 4.8 9.0 1.0

Iron binding site 3 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 3 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:9.3
occ:1.00
FE C:HEM201 0.0 9.3 1.0
ND C:HEM201 1.9 9.8 1.0
NA C:HEM201 2.0 9.3 1.0
NC C:HEM201 2.1 9.8 1.0
NB C:HEM201 2.1 9.5 1.0
NE2 C:HIS101 2.3 8.0 1.0
C1D C:HEM201 2.9 9.7 1.0
C4D C:HEM201 2.9 9.5 1.0
C4B C:HEM201 3.1 8.9 1.0
C4C C:HEM201 3.1 9.4 1.0
C1A C:HEM201 3.1 8.3 1.0
C1B C:HEM201 3.1 8.3 1.0
C1C C:HEM201 3.1 8.6 1.0
C4A C:HEM201 3.1 8.0 1.0
CE1 C:HIS101 3.3 8.6 1.0
CD2 C:HIS101 3.3 8.8 1.0
CHD C:HEM201 3.4 9.5 1.0
CHA C:HEM201 3.4 9.0 1.0
CHC C:HEM201 3.5 8.7 1.0
CHB C:HEM201 3.5 8.0 1.0
O C:HOH313 3.6 12.8 1.0
CE1 C:HIS69 4.1 10.5 1.0
C2D C:HEM201 4.2 9.9 1.0
C3D C:HEM201 4.2 10.4 1.0
C2A C:HEM201 4.3 8.1 1.0
C3A C:HEM201 4.3 7.8 1.0
C3C C:HEM201 4.3 9.6 1.0
C2C C:HEM201 4.3 8.5 1.0
C2B C:HEM201 4.3 8.4 1.0
C3B C:HEM201 4.3 8.5 1.0
ND1 C:HIS101 4.4 9.3 1.0
CG C:HIS101 4.5 9.6 1.0
NE2 C:HIS69 4.6 9.2 1.0
CZ C:PHE97 4.8 9.2 1.0
NH1 C:ARG104 4.8 16.1 1.0
CE1 C:PHE111 4.8 8.1 1.0

Iron binding site 4 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 4 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe201

b:9.4
occ:1.00
FE D:HEM201 0.0 9.4 1.0
ND D:HEM201 2.0 9.4 1.0
NA D:HEM201 2.0 9.3 1.0
NB D:HEM201 2.1 9.4 1.0
NC D:HEM201 2.1 9.8 1.0
NE2 D:HIS103 2.4 7.8 1.0
C1D D:HEM201 3.0 9.4 1.0
C4D D:HEM201 3.0 9.4 1.0
C4B D:HEM201 3.0 9.8 1.0
C1B D:HEM201 3.0 9.0 1.0
C1A D:HEM201 3.1 8.8 1.0
C4A D:HEM201 3.1 8.2 1.0
C4C D:HEM201 3.1 9.3 1.0
C1C D:HEM201 3.1 9.5 1.0
CD2 D:HIS103 3.3 7.8 1.0
CE1 D:HIS103 3.3 9.2 1.0
O D:HOH440 3.4 27.9 1.0
CHD D:HEM201 3.4 9.8 1.0
CHA D:HEM201 3.4 9.5 1.0
CHB D:HEM201 3.4 9.1 1.0
CHC D:HEM201 3.5 9.8 1.0
C2D D:HEM201 4.3 9.6 1.0
CE1 D:HIS71 4.3 8.5 1.0
C2B D:HEM201 4.3 8.7 1.0
C3D D:HEM201 4.3 10.2 1.0
C3A D:HEM201 4.3 7.9 1.0
C2A D:HEM201 4.3 8.6 1.0
C3B D:HEM201 4.3 9.8 1.0
C2C D:HEM201 4.3 8.9 1.0
C3C D:HEM201 4.3 9.0 1.0
ND1 D:HIS103 4.4 9.3 1.0
CG D:HIS103 4.5 8.8 1.0
CZ D:PHE53 4.7 12.1 1.0
NE2 D:HIS71 4.8 8.7 1.0
CZ D:PHE99 4.8 8.7 1.0
NH1 D:ARG106 4.9 17.1 1.0

Iron binding site 5 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 5 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe201

b:8.9
occ:1.00
FE E:HEM201 0.0 8.9 1.0
ND E:HEM201 1.9 9.9 1.0
NA E:HEM201 2.0 9.5 1.0
NC E:HEM201 2.1 9.8 1.0
NB E:HEM201 2.1 9.2 1.0
NE2 E:HIS101 2.4 8.6 1.0
C1D E:HEM201 2.9 10.3 1.0
C4D E:HEM201 2.9 9.2 1.0
C4B E:HEM201 3.1 8.2 1.0
C1A E:HEM201 3.1 8.3 1.0
C1B E:HEM201 3.1 7.8 1.0
C4C E:HEM201 3.1 9.3 1.0
C4A E:HEM201 3.1 8.1 1.0
C1C E:HEM201 3.1 8.4 1.0
CE1 E:HIS101 3.3 9.3 1.0
CD2 E:HIS101 3.3 9.5 1.0
CHD E:HEM201 3.4 10.3 1.0
CHA E:HEM201 3.4 8.3 1.0
CHC E:HEM201 3.5 8.5 1.0
CHB E:HEM201 3.5 8.6 1.0
O E:HOH304 3.6 11.6 1.0
CE1 E:HIS69 4.2 10.0 1.0
C2D E:HEM201 4.2 10.5 1.0
C3D E:HEM201 4.2 10.1 1.0
C2A E:HEM201 4.3 8.0 1.0
C3A E:HEM201 4.3 7.8 1.0
C3C E:HEM201 4.3 9.0 1.0
C2C E:HEM201 4.3 8.5 1.0
C2B E:HEM201 4.3 8.1 1.0
C3B E:HEM201 4.3 8.4 1.0
ND1 E:HIS101 4.4 8.8 1.0
CG E:HIS101 4.5 9.1 1.0
NE2 E:HIS69 4.6 8.5 1.0
NH2 E:ARG104 4.6 17.3 0.6
CE1 E:PHE111 4.8 9.6 1.0
CZ E:PHE97 4.8 8.7 1.0

Iron binding site 6 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 6 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe201

b:9.9
occ:1.00
FE F:HEM201 0.0 9.9 1.0
ND F:HEM201 1.9 10.8 1.0
NA F:HEM201 2.0 10.2 1.0
NB F:HEM201 2.1 9.7 1.0
NC F:HEM201 2.1 10.0 1.0
NE2 F:HIS103 2.4 8.7 1.0
C1D F:HEM201 3.0 10.9 1.0
C4D F:HEM201 3.0 10.1 1.0
C4B F:HEM201 3.0 10.1 1.0
C1B F:HEM201 3.0 9.6 1.0
C4C F:HEM201 3.1 11.1 1.0
C1A F:HEM201 3.1 9.4 1.0
C4A F:HEM201 3.1 9.4 1.0
C1C F:HEM201 3.1 10.2 1.0
CD2 F:HIS103 3.3 8.7 1.0
CE1 F:HIS103 3.3 9.6 1.0
CHD F:HEM201 3.4 11.4 1.0
CHA F:HEM201 3.4 9.5 1.0
CHB F:HEM201 3.4 10.3 1.0
CHC F:HEM201 3.5 10.2 1.0
C2D F:HEM201 4.3 10.4 1.0
C3D F:HEM201 4.3 10.2 1.0
C2B F:HEM201 4.3 9.8 1.0
C3A F:HEM201 4.3 9.2 1.0
C2A F:HEM201 4.3 9.3 1.0
CE1 F:HIS71 4.3 10.8 1.0
C3C F:HEM201 4.3 11.0 1.0
C2C F:HEM201 4.3 10.7 1.0
C3B F:HEM201 4.3 10.4 1.0
ND1 F:HIS103 4.4 10.1 1.0
CG F:HIS103 4.5 9.7 1.0
CZ F:PHE53 4.6 11.9 1.0
NH1 F:ARG106 4.7 13.8 1.0
CZ F:PHE99 4.8 9.2 1.0
NE2 F:HIS71 4.8 9.7 1.0

Iron binding site 7 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 7 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe201

b:10.2
occ:1.00
FE G:HEM201 0.0 10.2 1.0
ND G:HEM201 1.9 10.4 1.0
NA G:HEM201 2.0 9.9 1.0
NB G:HEM201 2.1 9.7 1.0
NC G:HEM201 2.1 11.0 1.0
NE2 G:HIS101 2.4 9.2 1.0
C4D G:HEM201 3.0 10.7 1.0
C1D G:HEM201 3.0 11.2 1.0
C4B G:HEM201 3.0 9.8 1.0
C1A G:HEM201 3.1 9.7 1.0
C4A G:HEM201 3.1 9.3 1.0
C4C G:HEM201 3.1 11.1 1.0
C1B G:HEM201 3.1 9.6 1.0
C1C G:HEM201 3.1 10.3 1.0
CE1 G:HIS101 3.3 9.6 1.0
CD2 G:HIS101 3.4 9.3 1.0
CHA G:HEM201 3.4 10.7 1.0
CHD G:HEM201 3.4 11.5 1.0
CHB G:HEM201 3.5 9.9 1.0
CHC G:HEM201 3.5 10.1 1.0
O G:HOH316 3.6 13.8 1.0
CE1 G:HIS69 4.1 11.4 1.0
C2D G:HEM201 4.2 10.9 1.0
C3D G:HEM201 4.3 10.8 1.0
C2A G:HEM201 4.3 10.0 1.0
C3A G:HEM201 4.3 9.2 1.0
C3C G:HEM201 4.3 10.7 1.0
C2C G:HEM201 4.3 10.6 1.0
C2B G:HEM201 4.3 10.2 1.0
C3B G:HEM201 4.3 10.2 1.0
ND1 G:HIS101 4.4 9.7 1.0
CG G:HIS101 4.5 9.5 1.0
NE2 G:HIS69 4.6 10.4 1.0
CZ G:PHE97 4.8 9.9 1.0
NH1 G:ARG104 4.8 14.7 1.0
CE1 G:PHE111 4.9 10.7 1.0

Iron binding site 8 out of 8 in 4hrt

Go back to Iron Binding Sites List in 4hrt
Iron binding site 8 out of 8 in the Scapharca Tetrameric Hemoglobin, Unliganded


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Scapharca Tetrameric Hemoglobin, Unliganded within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe201

b:9.9
occ:1.00
FE H:HEM201 0.0 9.9 1.0
ND H:HEM201 1.9 10.8 1.0
NA H:HEM201 2.1 9.4 1.0
NC H:HEM201 2.1 10.5 1.0
NB H:HEM201 2.1 10.5 1.0
NE2 H:HIS103 2.3 9.6 1.0
C4D H:HEM201 2.9 10.2 1.0
C1D H:HEM201 3.0 10.8 1.0
C1A H:HEM201 3.1 9.2 1.0
C4B H:HEM201 3.1 9.5 1.0
C4C H:HEM201 3.1 10.4 1.0
C1C H:HEM201 3.1 9.7 1.0
C4A H:HEM201 3.1 8.7 1.0
C1B H:HEM201 3.1 9.4 1.0
CE1 H:HIS103 3.3 9.9 1.0
CD2 H:HIS103 3.3 10.6 1.0
CHA H:HEM201 3.4 9.9 1.0
CHD H:HEM201 3.4 10.3 1.0
CHC H:HEM201 3.5 10.3 1.0
CHB H:HEM201 3.5 9.5 1.0
C3D H:HEM201 4.2 10.8 1.0
C2D H:HEM201 4.2 10.5 1.0
CE1 H:HIS71 4.3 9.1 1.0
C3C H:HEM201 4.3 10.5 1.0
C2C H:HEM201 4.3 10.0 1.0
C2A H:HEM201 4.3 9.3 1.0
C3A H:HEM201 4.3 8.5 1.0
C2B H:HEM201 4.3 8.9 1.0
CZ H:PHE53 4.4 11.5 1.0
C3B H:HEM201 4.4 9.7 1.0
ND1 H:HIS103 4.4 9.7 1.0
CG H:HIS103 4.4 9.3 1.0
CZ H:PHE99 4.7 9.1 1.0
NH1 H:ARG106 4.7 19.4 1.0
NE2 H:HIS71 4.8 9.4 1.0
CE1 H:PHE53 4.9 10.9 1.0

Reference:

L.Ronda, S.Bettati, E.R.Henry, T.Kashav, J.M.Sanders, W.E.Royer, A.Mozzarelli. Tertiary and Quaternary Allostery in Tetrameric Hemoglobin From Scapharca Inaequivalvis. Biochemistry V. 52 2108 2013.
ISSN: ISSN 0006-2960
PubMed: 23458680
DOI: 10.1021/BI301620X
Page generated: Tue Aug 5 11:08:26 2025

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