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Iron in PDB 5x2u: Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 80 Mm Phosphate pH 6.7.

Protein crystallography data

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 80 Mm Phosphate pH 6.7., PDB code: 5x2u 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) 39.74 / 2.53
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 228.886, 55.812, 139.963, 90.00, 102.39, 90.00
R / Rfree (%) 23.1 / 27.4

Other elements in 5x2u:

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 80 Mm Phosphate pH 6.7. 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 80 Mm Phosphate pH 6.7. (pdb code 5x2u). 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 80 Mm Phosphate pH 6.7., PDB code: 5x2u:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 5x2u

Go back to Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:29.0
occ:1.00
FE B:HEM201 0.0 29.0 1.0
NC B:HEM201 2.0 28.4 1.0
NA B:HEM201 2.0 30.1 1.0
NB B:HEM201 2.0 27.9 1.0
ND B:HEM201 2.0 30.4 1.0
NE2 B:HIS92 2.0 27.0 1.0
C1B B:HEM201 3.0 28.4 1.0
C1D B:HEM201 3.0 31.0 1.0
C4A B:HEM201 3.0 30.0 1.0
CD2 B:HIS92 3.0 27.4 1.0
C4C B:HEM201 3.0 29.2 1.0
C1C B:HEM201 3.0 27.7 1.0
C4B B:HEM201 3.1 27.6 1.0
C4D B:HEM201 3.1 31.8 1.0
CE1 B:HIS92 3.1 27.3 1.0
C1A B:HEM201 3.1 31.4 1.0
CHB B:HEM201 3.3 29.6 1.0
CHD B:HEM201 3.4 30.9 1.0
CHC B:HEM201 3.5 27.9 1.0
CHA B:HEM201 3.5 32.5 1.0
CG B:HIS92 4.1 26.9 1.0
ND1 B:HIS92 4.2 28.5 1.0
NE2 B:HIS63 4.2 46.2 1.0
C3A B:HEM201 4.2 31.6 1.0
C2C B:HEM201 4.2 28.4 1.0
C3C B:HEM201 4.2 29.3 1.0
C2B B:HEM201 4.3 28.2 1.0
C2A B:HEM201 4.3 32.4 1.0
C2D B:HEM201 4.3 32.8 1.0
C3D B:HEM201 4.3 33.4 1.0
C3B B:HEM201 4.3 27.9 1.0
CG2 B:VAL67 4.5 35.9 1.0
CD1 B:LEU96 4.9 38.5 1.0

Iron binding site 2 out of 6 in 5x2u

Go back to Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:53.0
occ:1.00
FE C:HEM201 0.0 53.0 1.0
ND C:HEM201 1.9 53.5 1.0
NB C:HEM201 1.9 52.5 1.0
NC C:HEM201 1.9 52.4 1.0
NA C:HEM201 2.0 53.9 1.0
NE2 C:HIS87 2.6 85.1 1.0
C4B C:HEM201 2.9 52.4 1.0
C1D C:HEM201 2.9 53.8 1.0
C1C C:HEM201 3.0 52.0 1.0
C1B C:HEM201 3.0 53.1 1.0
C4D C:HEM201 3.0 54.4 1.0
C4C C:HEM201 3.0 52.7 1.0
C4A C:HEM201 3.0 53.9 1.0
C1A C:HEM201 3.1 54.5 1.0
CE1 C:HIS87 3.3 85.2 1.0
CHC C:HEM201 3.3 52.6 1.0
CHD C:HEM201 3.4 53.8 1.0
CHB C:HEM201 3.4 54.0 1.0
CHA C:HEM201 3.4 55.1 1.0
CD2 C:HIS87 3.7 85.3 1.0
CE1 C:HIS58 4.0 64.2 1.0
NE2 C:HIS58 4.0 64.8 1.0
C2C C:HEM201 4.2 52.4 1.0
C3C C:HEM201 4.2 52.7 1.0
C2B C:HEM201 4.2 53.0 1.0
C3B C:HEM201 4.2 52.9 1.0
C3D C:HEM201 4.2 55.2 1.0
C2D C:HEM201 4.2 54.7 1.0
C3A C:HEM201 4.2 55.1 1.0
C2A C:HEM201 4.3 55.4 1.0
ND1 C:HIS87 4.5 86.1 1.0
CG2 C:VAL62 4.7 59.7 1.0
CG C:HIS87 4.7 84.0 1.0
CD1 C:LEU91 5.0 71.4 1.0

Iron binding site 3 out of 6 in 5x2u

Go back to Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe201

b:31.2
occ:1.00
FE F:HEM201 0.0 31.2 1.0
NC F:HEM201 1.9 30.5 1.0
NB F:HEM201 2.0 30.3 1.0
ND F:HEM201 2.0 32.2 1.0
NA F:HEM201 2.0 32.2 1.0
NE2 F:HIS92 2.0 31.9 1.0
CE1 F:HIS92 3.0 31.9 1.0
C1C F:HEM201 3.0 30.0 1.0
C1D F:HEM201 3.0 32.7 1.0
C4B F:HEM201 3.0 30.0 1.0
C1B F:HEM201 3.0 30.9 1.0
C4C F:HEM201 3.0 31.1 1.0
C4D F:HEM201 3.0 33.5 1.0
C4A F:HEM201 3.1 32.3 1.0
C1A F:HEM201 3.1 33.4 1.0
CD2 F:HIS92 3.1 32.7 1.0
CHC F:HEM201 3.4 30.3 1.0
CHD F:HEM201 3.4 32.6 1.0
CHB F:HEM201 3.4 32.0 1.0
CHA F:HEM201 3.5 34.4 1.0
ND1 F:HIS92 4.1 33.3 1.0
C2C F:HEM201 4.2 30.4 1.0
CG F:HIS92 4.2 32.1 1.0
C3C F:HEM201 4.2 31.1 1.0
C2D F:HEM201 4.2 34.2 1.0
C2B F:HEM201 4.2 30.6 1.0
C3D F:HEM201 4.2 34.8 1.0
C3B F:HEM201 4.3 30.4 1.0
C3A F:HEM201 4.3 33.9 1.0
C2A F:HEM201 4.3 34.5 1.0
NE2 F:HIS63 4.4 45.1 1.0
CG2 F:VAL67 4.6 40.3 1.0

Iron binding site 4 out of 6 in 5x2u

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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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe201

b:41.7
occ:1.00
FE G:HEM201 0.0 41.7 1.0
NA G:HEM201 1.9 42.7 1.0
ND G:HEM201 1.9 42.3 1.0
NB G:HEM201 1.9 41.1 1.0
NC G:HEM201 1.9 41.0 1.0
NE2 G:HIS87 2.2 51.3 1.0
C4B G:HEM201 3.0 41.0 1.0
C4D G:HEM201 3.0 43.4 1.0
C1D G:HEM201 3.0 42.5 1.0
C1B G:HEM201 3.0 41.7 1.0
C1C G:HEM201 3.0 40.6 1.0
C1A G:HEM201 3.0 43.6 1.0
C4A G:HEM201 3.0 42.9 1.0
C4C G:HEM201 3.0 41.3 1.0
CE1 G:HIS87 3.1 51.4 1.0
CD2 G:HIS87 3.4 51.6 1.0
CHC G:HEM201 3.4 41.2 1.0
CHB G:HEM201 3.4 42.8 1.0
CHD G:HEM201 3.4 42.5 1.0
CHA G:HEM201 3.4 44.3 1.0
C2A G:HEM201 4.2 44.8 1.0
C2C G:HEM201 4.2 41.0 1.0
C3A G:HEM201 4.2 44.3 1.0
C3D G:HEM201 4.2 44.2 1.0
C2D G:HEM201 4.2 43.6 1.0
C3C G:HEM201 4.2 41.4 1.0
C2B G:HEM201 4.2 41.7 1.0
C3B G:HEM201 4.2 41.4 1.0
CE1 G:HIS58 4.3 46.5 1.0
ND1 G:HIS87 4.3 52.9 1.0
CG G:HIS87 4.4 51.3 1.0
NE2 G:HIS58 4.5 47.3 1.0
CG2 G:VAL62 4.8 46.3 1.0

Iron binding site 5 out of 6 in 5x2u

Go back to Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe201

b:75.7
occ:1.00
FE J:HEM201 0.0 75.7 1.0
NC J:HEM201 1.9 75.5 1.0
ND J:HEM201 2.0 76.8 1.0
NA J:HEM201 2.0 76.3 1.0
NB J:HEM201 2.0 74.7 1.0
NE2 J:HIS92 2.4 78.0 1.0
CE1 J:HIS92 2.7 77.8 1.0
C1D J:HEM201 3.0 77.6 1.0
C4D J:HEM201 3.0 77.6 1.0
C1C J:HEM201 3.0 74.9 1.0
C4C J:HEM201 3.0 76.4 1.0
C4B J:HEM201 3.0 74.5 1.0
C1A J:HEM201 3.0 77.0 1.0
C1B J:HEM201 3.0 75.1 1.0
C4A J:HEM201 3.0 76.2 1.0
CHC J:HEM201 3.4 75.0 1.0
CHD J:HEM201 3.4 77.8 1.0
CHA J:HEM201 3.4 78.0 1.0
CHB J:HEM201 3.4 76.1 1.0
CD2 J:HIS92 3.7 79.0 1.0
CG2 J:VAL67 4.0 61.2 1.0
ND1 J:HIS92 4.0 79.3 1.0
C2C J:HEM201 4.2 75.8 1.0
C3C J:HEM201 4.2 76.7 1.0
C2A J:HEM201 4.2 77.8 1.0
C2D J:HEM201 4.2 78.8 1.0
C3D J:HEM201 4.2 78.9 1.0
C3A J:HEM201 4.2 77.3 1.0
C2B J:HEM201 4.3 74.8 1.0
C3B J:HEM201 4.3 74.6 1.0
NE2 J:HIS63 4.3 80.5 1.0
CG J:HIS92 4.5 78.5 1.0
CE1 J:HIS63 4.7 80.5 1.0
CE1 J:PHE103 4.9 68.8 1.0

Iron binding site 6 out of 6 in 5x2u

Go back to Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Fe201

b:78.3
occ:1.00
FE K:HEM201 0.0 78.3 1.0
ND K:HEM201 1.9 79.5 1.0
NA K:HEM201 1.9 79.0 1.0
NC K:HEM201 2.0 77.8 1.0
NB K:HEM201 2.0 77.3 1.0
C4D K:HEM201 2.9 80.6 1.0
CE1 K:HIS87 2.9 72.2 1.0
C1D K:HEM201 2.9 80.2 1.0
C1A K:HEM201 3.0 79.9 1.0
C4C K:HEM201 3.0 78.5 1.0
C4A K:HEM201 3.0 78.7 1.0
C4B K:HEM201 3.0 77.0 1.0
C1B K:HEM201 3.0 77.5 1.0
C1C K:HEM201 3.0 77.1 1.0
NE2 K:HIS87 3.2 72.3 1.0
CHA K:HEM201 3.3 81.1 1.0
CHD K:HEM201 3.4 80.0 1.0
CHB K:HEM201 3.4 78.4 1.0
CHC K:HEM201 3.4 77.4 1.0
CG1 K:VAL62 4.0 90.7 1.0
C2A K:HEM201 4.2 80.5 1.0
ND1 K:HIS87 4.2 72.8 1.0
C3A K:HEM201 4.2 79.7 1.0
C3D K:HEM201 4.2 82.1 1.0
NE2 K:HIS58 4.2 0.9 1.0
C2D K:HEM201 4.2 81.7 1.0
C3C K:HEM201 4.2 78.3 1.0
C2C K:HEM201 4.2 77.6 1.0
C2B K:HEM201 4.3 77.3 1.0
C3B K:HEM201 4.3 77.2 1.0
CD2 K:HIS87 4.6 72.8 1.0
CE1 K:HIS58 4.8 0.3 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: Tue Aug 6 11:31:19 2024

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