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Iron in PDB 5x2r: Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.

Protein crystallography data

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9., PDB code: 5x2r was solved by M.Ohki, S.-Y.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.91 / 2.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 228.768, 55.019, 138.426, 90.00, 103.28, 90.00
R / Rfree (%) 26.6 / 30.6

Other elements in 5x2r:

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. also contains other interesting chemical elements:

Nickel (Ni) 6 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. (pdb code 5x2r). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9., PDB code: 5x2r:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 1 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:53.1
occ:1.00
FE B:HEM201 0.0 53.1 1.0
ND B:HEM201 1.9 53.9 1.0
NC B:HEM201 1.9 52.9 1.0
NA B:HEM201 1.9 53.5 1.0
NB B:HEM201 2.0 52.3 1.0
NE2 B:HIS92 2.0 54.6 1.0
C1D B:HEM201 2.9 54.5 1.0
C4D B:HEM201 3.0 54.6 1.0
CE1 B:HIS92 3.0 54.4 1.0
C1B B:HEM201 3.0 52.6 1.0
C4B B:HEM201 3.0 52.3 1.0
C4A B:HEM201 3.0 53.3 1.0
C1C B:HEM201 3.0 52.5 1.0
C4C B:HEM201 3.0 53.5 1.0
C1A B:HEM201 3.0 54.1 1.0
CD2 B:HIS92 3.1 55.1 1.0
CHB B:HEM201 3.4 53.3 1.0
CHA B:HEM201 3.4 55.0 1.0
CHD B:HEM201 3.4 54.8 1.0
CHC B:HEM201 3.4 52.8 1.0
ND1 B:HIS92 4.1 55.3 1.0
CG B:HIS92 4.2 53.9 1.0
C2C B:HEM201 4.2 53.2 1.0
C3A B:HEM201 4.2 54.2 1.0
C3C B:HEM201 4.2 53.8 1.0
C2B B:HEM201 4.2 52.4 1.0
C2A B:HEM201 4.2 54.6 1.0
C2D B:HEM201 4.2 55.5 1.0
C3D B:HEM201 4.2 55.7 1.0
C3B B:HEM201 4.3 52.5 1.0
NE2 B:HIS63 4.5 73.5 1.0
CG2 B:VAL67 4.6 65.3 1.0

Iron binding site 2 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 2 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:73.3
occ:1.00
FE C:HEM201 0.0 73.3 1.0
NA C:HEM201 1.9 73.7 1.0
NB C:HEM201 1.9 72.7 1.0
NC C:HEM201 1.9 73.1 1.0
ND C:HEM201 1.9 73.8 1.0
NE2 C:HIS87 2.1 86.5 1.0
CE1 C:HIS87 2.9 86.3 1.0
C4B C:HEM201 3.0 72.7 1.0
C1D C:HEM201 3.0 74.4 1.0
C1B C:HEM201 3.0 73.0 1.0
C4D C:HEM201 3.0 74.5 1.0
C4A C:HEM201 3.0 73.5 1.0
C1C C:HEM201 3.0 72.7 1.0
C1A C:HEM201 3.0 74.1 1.0
C4C C:HEM201 3.0 73.5 1.0
CD2 C:HIS87 3.3 86.8 1.0
CHC C:HEM201 3.4 73.2 1.0
CHB C:HEM201 3.4 73.6 1.0
CHA C:HEM201 3.4 74.9 1.0
CHD C:HEM201 3.4 74.6 1.0
NE2 C:HIS58 4.1 93.9 1.0
ND1 C:HIS87 4.1 87.0 1.0
C3A C:HEM201 4.2 74.3 1.0
C2A C:HEM201 4.2 74.6 1.0
C2B C:HEM201 4.2 73.0 1.0
C2C C:HEM201 4.2 73.4 1.0
C3B C:HEM201 4.2 73.0 1.0
C3C C:HEM201 4.2 73.8 1.0
C2D C:HEM201 4.2 75.2 1.0
C3D C:HEM201 4.2 75.4 1.0
CG C:HIS87 4.3 85.2 1.0
CE1 C:HIS58 4.4 93.5 1.0
CG2 C:VAL62 4.8 88.3 1.0

Iron binding site 3 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 3 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe201

b:54.9
occ:1.00
FE F:HEM201 0.0 54.9 1.0
NC F:HEM201 1.9 54.8 1.0
NA F:HEM201 1.9 55.3 1.0
NB F:HEM201 1.9 54.3 1.0
ND F:HEM201 1.9 55.4 1.0
NE2 F:HIS92 2.0 62.4 1.0
C1D F:HEM201 3.0 55.9 1.0
C1B F:HEM201 3.0 54.7 1.0
C4B F:HEM201 3.0 54.4 1.0
C1C F:HEM201 3.0 54.5 1.0
C4D F:HEM201 3.0 56.0 1.0
CE1 F:HIS92 3.0 62.2 1.0
C4C F:HEM201 3.0 55.2 1.0
C4A F:HEM201 3.0 55.2 1.0
C1A F:HEM201 3.0 55.7 1.0
CD2 F:HIS92 3.1 62.8 1.0
CHC F:HEM201 3.3 54.9 1.0
CHB F:HEM201 3.4 55.3 1.0
CHD F:HEM201 3.4 56.3 1.0
CHA F:HEM201 3.4 56.4 1.0
ND1 F:HIS92 4.2 63.2 1.0
C2B F:HEM201 4.2 54.6 1.0
C2C F:HEM201 4.2 55.2 1.0
CG F:HIS92 4.2 61.5 1.0
C3C F:HEM201 4.2 55.6 1.0
C2A F:HEM201 4.2 56.3 1.0
C3A F:HEM201 4.2 56.0 1.0
C2D F:HEM201 4.2 56.7 1.0
C3B F:HEM201 4.2 54.7 1.0
C3D F:HEM201 4.3 56.9 1.0
CE1 F:HIS63 4.4 61.9 1.0
CG2 F:VAL67 4.4 54.5 1.0

Iron binding site 4 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 4 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe201

b:80.1
occ:1.00
FE G:HEM201 0.0 80.1 1.0
NA G:HEM201 1.9 80.5 1.0
NB G:HEM201 1.9 79.6 1.0
ND G:HEM201 1.9 80.6 1.0
NC G:HEM201 2.0 79.9 1.0
NE2 G:HIS87 2.2 82.5 1.0
CE1 G:HIS87 2.9 82.3 1.0
C1B G:HEM201 3.0 79.9 1.0
C4A G:HEM201 3.0 80.4 1.0
C4B G:HEM201 3.0 79.7 1.0
C1D G:HEM201 3.0 81.0 1.0
C4D G:HEM201 3.0 81.2 1.0
C1A G:HEM201 3.0 80.9 1.0
C1C G:HEM201 3.0 79.6 1.0
C4C G:HEM201 3.0 80.3 1.0
CHB G:HEM201 3.3 80.5 1.0
CHC G:HEM201 3.4 80.2 1.0
CHA G:HEM201 3.4 81.5 1.0
CD2 G:HIS87 3.4 83.0 1.0
CHD G:HEM201 3.4 81.3 1.0
C3A G:HEM201 4.2 81.1 1.0
ND1 G:HIS87 4.2 83.3 1.0
C2A G:HEM201 4.2 81.3 1.0
C2B G:HEM201 4.2 79.9 1.0
C2C G:HEM201 4.2 80.2 1.0
C3C G:HEM201 4.2 80.5 1.0
C2D G:HEM201 4.2 81.8 1.0
C3B G:HEM201 4.2 80.0 1.0
C3D G:HEM201 4.2 82.0 1.0
CE1 G:HIS58 4.3 78.2 1.0
NE2 G:HIS58 4.3 78.5 1.0
CG G:HIS87 4.4 81.7 1.0
CG2 G:VAL62 4.5 77.4 1.0

Iron binding site 5 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 5 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe201

b:69.8
occ:1.00
FE J:HEM201 0.0 69.8 1.0
NA J:HEM201 1.9 70.2 1.0
ND J:HEM201 1.9 70.4 1.0
NC J:HEM201 1.9 69.6 1.0
NB J:HEM201 2.0 69.1 1.0
C1D J:HEM201 2.9 71.0 1.0
C4B J:HEM201 2.9 69.1 1.0
C4D J:HEM201 3.0 71.1 1.0
C1C J:HEM201 3.0 69.2 1.0
C1A J:HEM201 3.0 70.8 1.0
C1B J:HEM201 3.0 69.5 1.0
C4A J:HEM201 3.0 70.1 1.0
C4C J:HEM201 3.0 70.1 1.0
CE1 J:HIS92 3.0 94.2 1.0
NE2 J:HIS92 3.2 94.8 1.0
ND1 J:HIS92 3.3 94.9 1.0
CHC J:HEM201 3.3 69.6 1.0
CHA J:HEM201 3.4 71.5 1.0
CHD J:HEM201 3.4 71.2 1.0
CHB J:HEM201 3.4 70.2 1.0
CD2 J:HIS92 3.5 95.4 1.0
CG J:HIS92 3.6 93.5 1.0
CG2 J:VAL67 4.0 59.6 1.0
C2A J:HEM201 4.2 71.3 1.0
C2C J:HEM201 4.2 69.9 1.0
C3A J:HEM201 4.2 71.0 1.0
C2B J:HEM201 4.2 69.4 1.0
C2D J:HEM201 4.2 71.9 1.0
C3B J:HEM201 4.2 69.4 1.0
C3D J:HEM201 4.2 72.1 1.0
C3C J:HEM201 4.2 70.3 1.0
CE1 J:HIS63 4.4 68.2 1.0
NE2 J:HIS63 4.5 68.8 1.0
CB J:HIS92 4.6 90.3 1.0

Iron binding site 6 out of 6 in 5x2r

Go back to Iron Binding Sites List in 5x2r
Iron binding site 6 out of 6 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 10 Mm Phosphate pH 6.9. within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe201

b:87.4
occ:1.00
FE K:HEM201 0.0 87.4 1.0
NA K:HEM201 1.9 87.8 1.0
ND K:HEM201 1.9 87.9 1.0
NC K:HEM201 1.9 87.1 1.0
NB K:HEM201 1.9 86.8 1.0
CE1 K:HIS87 2.7 82.2 1.0
C1D K:HEM201 2.9 88.4 1.0
C4B K:HEM201 2.9 86.9 1.0
C4D K:HEM201 3.0 88.6 1.0
C1C K:HEM201 3.0 86.8 1.0
C1B K:HEM201 3.0 87.2 1.0
C4C K:HEM201 3.0 87.5 1.0
C1A K:HEM201 3.0 88.3 1.0
C4A K:HEM201 3.0 87.7 1.0
NE2 K:HIS87 3.1 82.7 1.0
CHC K:HEM201 3.3 87.3 1.0
CHD K:HEM201 3.4 88.5 1.0
CHA K:HEM201 3.4 89.1 1.0
CHB K:HEM201 3.4 87.8 1.0
ND1 K:HIS87 3.9 82.8 1.0
C2C K:HEM201 4.2 87.3 1.0
C2A K:HEM201 4.2 88.8 1.0
C3A K:HEM201 4.2 88.4 1.0
C3C K:HEM201 4.2 87.6 1.0
C2B K:HEM201 4.2 87.1 1.0
C3B K:HEM201 4.2 87.2 1.0
C2D K:HEM201 4.2 89.3 1.0
C3D K:HEM201 4.2 89.5 1.0
CE1 K:HIS58 4.3 93.5 1.0
CD2 K:HIS87 4.4 83.1 1.0
CG2 K:VAL62 4.5 84.1 1.0
NE2 K:HIS58 4.6 94.2 1.0
CG K:HIS87 4.8 81.4 1.0
CD1 K:LEU91 4.8 76.3 1.0

Reference:

N.Shibayama, M.Ohki, J.R.H.Tame, S.Y.Park. Direct Observation of Conformational Population Shifts in Crystalline Human Hemoglobin. J. Biol. Chem. V. 292 18258 2017.
ISSN: ESSN 1083-351X
PubMed: 28931607
DOI: 10.1074/JBC.M117.781146
Page generated: Wed Aug 6 02:41:09 2025

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