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Nickel 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:

Iron (Fe) 6 atoms

Nickel Binding Sites:

The binding sites of Nickel 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 Nickel atom.
In total 6 binding sites of Nickel 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 Nickel binding site number: 1; 2; 3; 4; 5; 6;

Nickel binding site 1 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
A:Ni201

b:86.2
occ:1.00
NI A:HNI201 0.0 86.2 1.0
NA A:HNI201 1.9 86.4 1.0
NC A:HNI201 1.9 86.1 1.0
NB A:HNI201 1.9 85.6 1.0
ND A:HNI201 1.9 86.8 1.0
NE2 A:HIS87 2.1 93.5 1.0
C4B A:HNI201 3.0 85.7 1.0
C4D A:HNI201 3.0 87.3 1.0
C1B A:HNI201 3.0 85.9 1.0
C1D A:HNI201 3.0 87.4 1.0
C1C A:HNI201 3.0 85.8 1.0
C1A A:HNI201 3.0 86.8 1.0
C4C A:HNI201 3.0 86.7 1.0
C4A A:HNI201 3.0 86.2 1.0
CE1 A:HIS87 3.0 93.3 1.0
CD2 A:HIS87 3.1 94.0 1.0
CHC A:HNI201 3.3 86.2 1.0
CHA A:HNI201 3.4 87.5 1.0
CHB A:HNI201 3.4 86.4 1.0
CHD A:HNI201 3.4 87.8 1.0
ND1 A:HIS87 4.2 94.2 1.0
C2C A:HNI201 4.2 86.6 1.0
C2A A:HNI201 4.2 87.2 1.0
C3A A:HNI201 4.2 86.9 1.0
C3C A:HNI201 4.2 87.0 1.0
CG A:HIS87 4.2 92.6 1.0
C2B A:HNI201 4.2 85.9 1.0
C3B A:HNI201 4.2 86.0 1.0
C3D A:HNI201 4.2 88.3 1.0
C2D A:HNI201 4.2 88.3 1.0
CG2 A:VAL62 4.4 79.7 1.0
CE1 A:HIS58 4.7 82.4 1.0

Nickel binding site 2 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
D:Ni201

b:74.7
occ:1.00
NI D:HNI201 0.0 74.7 1.0
NC D:HNI201 1.9 74.3 1.0
NA D:HNI201 1.9 75.1 1.0
ND D:HNI201 1.9 75.3 1.0
NB D:HNI201 2.0 73.9 1.0
NE2 D:HIS92 2.1 95.1 1.0
C1D D:HNI201 2.9 75.8 1.0
C4C D:HNI201 3.0 74.7 1.0
C4B D:HNI201 3.0 73.9 1.0
C1C D:HNI201 3.0 73.8 1.0
C4D D:HNI201 3.0 76.1 1.0
C1B D:HNI201 3.0 74.3 1.0
C1A D:HNI201 3.0 75.6 1.0
C4A D:HNI201 3.0 74.9 1.0
CD2 D:HIS92 3.0 95.4 1.0
CE1 D:HIS92 3.2 95.0 1.0
CHD D:HNI201 3.3 75.9 1.0
CHA D:HNI201 3.4 76.5 1.0
CHC D:HNI201 3.4 74.3 1.0
CHB D:HNI201 3.4 74.9 1.0
CG D:HIS92 4.2 93.9 1.0
C2C D:HNI201 4.2 74.3 1.0
C2A D:HNI201 4.2 76.1 1.0
C3C D:HNI201 4.2 74.7 1.0
C3A D:HNI201 4.2 75.7 1.0
C2B D:HNI201 4.2 74.2 1.0
CG2 D:VAL67 4.2 86.2 1.0
C2D D:HNI201 4.2 76.8 1.0
ND1 D:HIS92 4.2 95.8 1.0
C3B D:HNI201 4.2 74.2 1.0
C3D D:HNI201 4.3 77.1 1.0

Nickel binding site 3 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
E:Ni201

b:76.2
occ:1.00
NI E:HNI201 0.0 76.2 1.0
NC E:HNI201 1.9 76.0 1.0
NB E:HNI201 1.9 75.6 1.0
NA E:HNI201 1.9 76.7 1.0
ND E:HNI201 1.9 76.9 1.0
CE1 E:HIS87 2.7 85.5 1.0
C4B E:HNI201 2.9 75.6 1.0
C1D E:HNI201 2.9 77.5 1.0
C1B E:HNI201 3.0 75.9 1.0
C1C E:HNI201 3.0 75.6 1.0
C4D E:HNI201 3.0 77.7 1.0
C4C E:HNI201 3.0 76.5 1.0
C4A E:HNI201 3.0 76.5 1.0
C1A E:HNI201 3.0 77.3 1.0
CHC E:HNI201 3.3 76.1 1.0
CHB E:HNI201 3.4 76.6 1.0
CHD E:HNI201 3.4 77.7 1.0
CHA E:HNI201 3.4 78.1 1.0
NE2 E:HIS87 3.5 85.8 1.0
ND1 E:HIS87 3.8 86.3 1.0
CE1 E:HIS58 3.9 81.1 1.0
CG2 E:VAL62 4.1 76.8 1.0
C2C E:HNI201 4.2 76.2 1.0
C3C E:HNI201 4.2 76.7 1.0
C2B E:HNI201 4.2 75.8 1.0
C3A E:HNI201 4.2 77.4 1.0
C2A E:HNI201 4.2 77.8 1.0
C3B E:HNI201 4.2 75.9 1.0
C2D E:HNI201 4.2 78.5 1.0
C3D E:HNI201 4.2 78.7 1.0
NE2 E:HIS58 4.6 81.9 1.0
CD2 E:HIS87 4.7 86.3 1.0
CG E:HIS87 4.9 84.8 1.0
ND1 E:HIS58 5.0 81.6 1.0

Nickel binding site 4 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
H:Ni201

b:75.0
occ:1.00
NI H:HNI201 0.0 75.0 1.0
NA H:HNI201 1.9 75.3 1.0
NC H:HNI201 1.9 74.9 1.0
NB H:HNI201 1.9 74.5 1.0
ND H:HNI201 1.9 75.5 1.0
NE2 H:HIS92 2.0 75.7 1.0
C4B H:HNI201 3.0 74.6 1.0
C1D H:HNI201 3.0 76.0 1.0
C1B H:HNI201 3.0 74.9 1.0
C4D H:HNI201 3.0 76.0 1.0
CE1 H:HIS92 3.0 75.6 1.0
C1C H:HNI201 3.0 74.6 1.0
C4C H:HNI201 3.0 75.4 1.0
C4A H:HNI201 3.0 75.2 1.0
C1A H:HNI201 3.0 75.6 1.0
CD2 H:HIS92 3.1 76.3 1.0
CHC H:HNI201 3.4 75.1 1.0
CHB H:HNI201 3.4 75.4 1.0
CHD H:HNI201 3.4 76.4 1.0
CHA H:HNI201 3.4 76.2 1.0
ND1 H:HIS92 4.1 76.6 1.0
CG H:HIS92 4.2 75.1 1.0
C2C H:HNI201 4.2 75.3 1.0
C3C H:HNI201 4.2 75.6 1.0
C3A H:HNI201 4.2 75.8 1.0
C2A H:HNI201 4.2 76.0 1.0
C2B H:HNI201 4.2 74.9 1.0
C3B H:HNI201 4.2 75.0 1.0
C2D H:HNI201 4.2 76.8 1.0
C3D H:HNI201 4.3 76.8 1.0
CE1 H:HIS63 4.4 77.5 1.0
CG2 H:VAL67 4.4 76.6 1.0

Nickel binding site 5 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
I:Ni201

b:89.3
occ:1.00
NI I:HNI201 0.0 89.3 1.0
ND I:HNI201 1.9 89.9 1.0
NA I:HNI201 1.9 89.7 1.0
NB I:HNI201 1.9 88.8 1.0
NC I:HNI201 1.9 89.1 1.0
C4D I:HNI201 2.9 90.5 1.0
C4B I:HNI201 2.9 88.9 1.0
C1D I:HNI201 3.0 90.4 1.0
C1B I:HNI201 3.0 89.1 1.0
C1A I:HNI201 3.0 90.1 1.0
C1C I:HNI201 3.0 88.8 1.0
C4C I:HNI201 3.0 89.6 1.0
C4A I:HNI201 3.0 89.5 1.0
NE2 I:HIS87 3.0 0.4 1.0
CE1 I:HIS87 3.2 0.4 1.0
CHA I:HNI201 3.3 90.8 1.0
CHC I:HNI201 3.4 89.3 1.0
CHB I:HNI201 3.4 89.7 1.0
CHD I:HNI201 3.4 90.7 1.0
CG2 I:VAL62 3.9 85.8 1.0
C2C I:HNI201 4.2 89.4 1.0
C2B I:HNI201 4.2 89.1 1.0
C3D I:HNI201 4.2 91.4 1.0
C2A I:HNI201 4.2 90.6 1.0
C3C I:HNI201 4.2 89.8 1.0
C3B I:HNI201 4.2 89.2 1.0
C3A I:HNI201 4.2 90.3 1.0
C2D I:HNI201 4.2 91.3 1.0
CD2 I:HIS87 4.2 0.8 1.0
ND1 I:HIS87 4.4 0.4 1.0
CG I:HIS87 4.9 0.6 1.0

Nickel binding site 6 out of 6 in 5x2r

Go back to Nickel Binding Sites List in 5x2r
Nickel 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 Nickel with other atoms in the Ni 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
L:Ni201

b:90.7
occ:1.00
NI L:HNI201 0.0 90.7 1.0
NA L:HNI201 1.9 91.1 1.0
NC L:HNI201 1.9 90.4 1.0
ND L:HNI201 1.9 91.3 1.0
NB L:HNI201 2.0 90.0 1.0
NE2 L:HIS92 2.2 97.4 1.0
C4D L:HNI201 3.0 91.9 1.0
C1D L:HNI201 3.0 91.7 1.0
C4B L:HNI201 3.0 90.0 1.0
C1B L:HNI201 3.0 90.4 1.0
C1C L:HNI201 3.0 90.0 1.0
C1A L:HNI201 3.0 91.7 1.0
C4C L:HNI201 3.0 90.8 1.0
C4A L:HNI201 3.0 91.0 1.0
CD2 L:HIS92 3.2 97.7 1.0
CE1 L:HIS92 3.2 97.3 1.0
CHA L:HNI201 3.3 92.4 1.0
CHC L:HNI201 3.4 90.5 1.0
CHB L:HNI201 3.4 91.1 1.0
CHD L:HNI201 3.4 91.9 1.0
CG2 L:VAL67 3.9 83.3 1.0
C2C L:HNI201 4.2 90.6 1.0
C2A L:HNI201 4.2 92.2 1.0
C3A L:HNI201 4.2 91.9 1.0
C3C L:HNI201 4.2 91.0 1.0
C2B L:HNI201 4.2 90.3 1.0
C2D L:HNI201 4.2 92.7 1.0
C3D L:HNI201 4.2 92.9 1.0
C3B L:HNI201 4.3 90.3 1.0
CG L:HIS92 4.3 96.2 1.0
ND1 L:HIS92 4.3 98.1 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 Dec 16 01:49:40 2020

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