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Nickel 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:

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 80 Mm Phosphate pH 6.7. (pdb code 5x2u). 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 80 Mm Phosphate pH 6.7., PDB code: 5x2u:
Jump to Nickel binding site number: 1; 2; 3; 4; 5; 6;

Nickel binding site 1 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni201

b:59.5
occ:1.00
NI A:HNI201 0.0 59.5 1.0
ND A:HNI201 1.9 60.5 1.0
NA A:HNI201 2.0 59.9 1.0
NB A:HNI201 2.0 58.5 1.0
NC A:HNI201 2.0 59.2 1.0
NE2 A:HIS87 2.2 83.5 1.0
C1D A:HNI201 3.0 61.2 1.0
C4D A:HNI201 3.0 61.3 1.0
C4B A:HNI201 3.0 58.4 1.0
C1B A:HNI201 3.0 58.8 1.0
C1C A:HNI201 3.0 58.6 1.0
C4A A:HNI201 3.0 59.6 1.0
C4C A:HNI201 3.0 59.9 1.0
C1A A:HNI201 3.0 60.5 1.0
CD2 A:HIS87 3.1 84.5 1.0
CE1 A:HIS87 3.2 83.3 1.0
CHC A:HNI201 3.3 58.8 1.0
CHB A:HNI201 3.4 59.6 1.0
CHA A:HNI201 3.4 61.5 1.0
CHD A:HNI201 3.4 61.3 1.0
C3A A:HNI201 4.2 60.5 1.0
C2A A:HNI201 4.2 61.0 1.0
C2D A:HNI201 4.2 62.5 1.0
NE2 A:HIS58 4.2 71.6 1.0
C3C A:HNI201 4.2 59.9 1.0
C2C A:HNI201 4.2 59.2 1.0
CG A:HIS87 4.2 83.5 1.0
C3D A:HNI201 4.2 62.6 1.0
C2B A:HNI201 4.3 58.6 1.0
C3B A:HNI201 4.3 58.6 1.0
ND1 A:HIS87 4.3 84.8 1.0
CE1 A:HIS58 4.5 71.3 1.0
CG2 A:VAL62 5.0 60.4 1.0

Nickel binding site 2 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ni201

b:75.9
occ:1.00
NI D:HNI201 0.0 75.9 1.0
NC D:HNI201 2.0 75.0 1.0
NB D:HNI201 2.0 74.5 1.0
NA D:HNI201 2.0 77.0 1.0
ND D:HNI201 2.0 77.6 1.0
NE2 D:HIS92 2.1 71.4 1.0
C1B D:HNI201 3.0 75.0 1.0
C4B D:HNI201 3.0 73.9 1.0
C1D D:HNI201 3.0 78.2 1.0
C4C D:HNI201 3.0 75.8 1.0
C1C D:HNI201 3.0 74.0 1.0
CD2 D:HIS92 3.0 71.4 1.0
C4D D:HNI201 3.0 79.2 1.0
C4A D:HNI201 3.0 76.8 1.0
C1A D:HNI201 3.1 78.5 1.0
CE1 D:HIS92 3.1 71.2 1.0
CHB D:HNI201 3.4 76.3 1.0
CHC D:HNI201 3.4 74.2 1.0
CHD D:HNI201 3.4 77.8 1.0
CHA D:HNI201 3.4 79.8 1.0
CG D:HIS92 4.2 70.0 1.0
ND1 D:HIS92 4.2 71.9 1.0
C2B D:HNI201 4.2 74.5 1.0
C3C D:HNI201 4.2 75.5 1.0
C2C D:HNI201 4.2 74.5 1.0
C3A D:HNI201 4.3 78.3 1.0
C3B D:HNI201 4.3 74.1 1.0
C2A D:HNI201 4.3 79.3 1.0
C2D D:HNI201 4.3 80.2 1.0
C3D D:HNI201 4.3 80.9 1.0
NE2 D:HIS63 4.5 84.2 1.0
CG2 D:VAL67 4.8 76.2 1.0

Nickel binding site 3 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ni201

b:61.7
occ:1.00
NI E:HNI201 0.0 61.7 1.0
ND E:HNI201 1.9 62.9 1.0
NC E:HNI201 2.0 61.4 1.0
NB E:HNI201 2.0 60.6 1.0
NA E:HNI201 2.0 62.2 1.0
NE2 E:HIS87 2.4 91.3 1.0
C1D E:HNI201 2.9 63.7 1.0
C4B E:HNI201 2.9 60.4 1.0
C4D E:HNI201 3.0 63.9 1.0
C1C E:HNI201 3.0 60.6 1.0
C4C E:HNI201 3.0 62.1 1.0
C1B E:HNI201 3.0 60.9 1.0
C4A E:HNI201 3.0 61.9 1.0
C1A E:HNI201 3.0 63.0 1.0
CHC E:HNI201 3.3 60.8 1.0
CHD E:HNI201 3.3 63.7 1.0
CE1 E:HIS87 3.4 91.1 1.0
CD2 E:HIS87 3.4 92.0 1.0
CHB E:HNI201 3.4 61.7 1.0
CHA E:HNI201 3.4 64.1 1.0
CE1 E:HIS58 4.1 83.6 1.0
C2D E:HNI201 4.2 65.1 1.0
C3B E:HNI201 4.2 60.5 1.0
C3C E:HNI201 4.2 62.0 1.0
C2C E:HNI201 4.2 61.2 1.0
C2B E:HNI201 4.2 60.6 1.0
C3D E:HNI201 4.3 65.3 1.0
C3A E:HNI201 4.3 62.8 1.0
C2A E:HNI201 4.3 63.5 1.0
ND1 E:HIS87 4.5 92.5 1.0
CG E:HIS87 4.5 91.1 1.0
CG2 E:VAL62 4.7 66.8 1.0
NE2 E:HIS58 4.8 84.9 1.0

Nickel binding site 4 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ni201

b:69.8
occ:1.00
NI H:HNI201 0.0 69.8 1.0
NA H:HNI201 1.9 70.3 1.0
NB H:HNI201 2.0 68.5 1.0
ND H:HNI201 2.0 71.1 1.0
NC H:HNI201 2.0 69.5 1.0
NE2 H:HIS92 2.2 71.3 1.0
C4D H:HNI201 3.0 72.2 1.0
C1B H:HNI201 3.0 68.8 1.0
C1A H:HNI201 3.0 71.3 1.0
C1D H:HNI201 3.0 72.0 1.0
C4A H:HNI201 3.0 70.0 1.0
C4B H:HNI201 3.0 68.2 1.0
C4C H:HNI201 3.0 70.4 1.0
C1C H:HNI201 3.0 68.7 1.0
CE1 H:HIS92 3.1 71.3 1.0
CD2 H:HIS92 3.2 72.1 1.0
CHA H:HNI201 3.4 72.4 1.0
CHB H:HNI201 3.4 69.8 1.0
CHC H:HNI201 3.4 68.7 1.0
CHD H:HNI201 3.4 72.1 1.0
C2A H:HNI201 4.2 71.8 1.0
C3A H:HNI201 4.2 71.2 1.0
C2B H:HNI201 4.2 68.4 1.0
C2C H:HNI201 4.2 69.4 1.0
C3C H:HNI201 4.3 70.4 1.0
C3D H:HNI201 4.3 73.7 1.0
C2D H:HNI201 4.3 73.6 1.0
ND1 H:HIS92 4.3 72.8 1.0
C3B H:HNI201 4.3 68.3 1.0
CG H:HIS92 4.3 71.1 1.0
CG2 H:VAL67 4.3 77.8 1.0
NE2 H:HIS63 4.6 81.1 1.0

Nickel binding site 5 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Ni201

b:60.0
occ:1.00
NI I:HNI201 0.0 60.0 1.0
NB I:HNI201 2.0 59.1 1.0
ND I:HNI201 2.0 61.2 1.0
NC I:HNI201 2.0 59.5 1.0
NA I:HNI201 2.0 60.9 1.0
NE2 I:HIS87 2.3 87.2 1.0
CE1 I:HIS87 2.9 87.0 1.0
C4B I:HNI201 3.0 58.9 1.0
C1D I:HNI201 3.0 61.7 1.0
C4D I:HNI201 3.0 62.3 1.0
C1B I:HNI201 3.0 59.5 1.0
C1C I:HNI201 3.0 58.8 1.0
C4C I:HNI201 3.0 60.0 1.0
C1A I:HNI201 3.0 61.8 1.0
C4A I:HNI201 3.0 60.6 1.0
CHC I:HNI201 3.3 59.3 1.0
CHD I:HNI201 3.4 61.5 1.0
CHA I:HNI201 3.4 62.9 1.0
CHB I:HNI201 3.4 60.4 1.0
CD2 I:HIS87 3.6 87.7 1.0
CE1 I:HIS58 4.0 71.4 1.0
NE2 I:HIS58 4.1 72.2 1.0
ND1 I:HIS87 4.2 88.2 1.0
C2D I:HNI201 4.2 63.1 1.0
C3B I:HNI201 4.2 59.2 1.0
C2A I:HNI201 4.2 62.5 1.0
C3D I:HNI201 4.2 63.6 1.0
C3A I:HNI201 4.2 61.8 1.0
C2B I:HNI201 4.2 59.2 1.0
C3C I:HNI201 4.2 59.8 1.0
C2C I:HNI201 4.3 59.2 1.0
CG I:HIS87 4.5 86.5 1.0
CG2 I:VAL62 4.6 69.8 1.0
CD2 I:LEU91 4.9 77.9 1.0

Nickel binding site 6 out of 6 in 5x2u

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


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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ni201

b:74.2
occ:1.00
NI L:HNI201 0.0 74.2 1.0
NA L:HNI201 2.0 75.0 1.0
NC L:HNI201 2.0 73.6 1.0
ND L:HNI201 2.0 75.5 1.0
NB L:HNI201 2.0 72.9 1.0
NE2 L:HIS92 2.1 71.0 1.0
CE1 L:HIS92 3.0 70.7 1.0
C1D L:HNI201 3.0 76.2 1.0
C1B L:HNI201 3.0 73.2 1.0
C4C L:HNI201 3.0 74.4 1.0
C1C L:HNI201 3.0 72.7 1.0
C4B L:HNI201 3.0 72.5 1.0
C4A L:HNI201 3.0 74.6 1.0
C4D L:HNI201 3.0 76.8 1.0
C1A L:HNI201 3.0 76.0 1.0
CD2 L:HIS92 3.1 72.0 1.0
CHB L:HNI201 3.4 74.3 1.0
CHD L:HNI201 3.4 76.1 1.0
CHC L:HNI201 3.4 72.8 1.0
CHA L:HNI201 3.4 77.2 1.0
ND1 L:HIS92 4.1 72.2 1.0
CG L:HIS92 4.2 71.1 1.0
C2C L:HNI201 4.2 73.4 1.0
C2A L:HNI201 4.2 76.7 1.0
C3A L:HNI201 4.2 75.9 1.0
C2B L:HNI201 4.3 72.8 1.0
C3C L:HNI201 4.3 74.2 1.0
C2D L:HNI201 4.3 77.9 1.0
C3B L:HNI201 4.3 72.6 1.0
C3D L:HNI201 4.3 78.3 1.0
CG2 L:VAL67 4.5 83.0 1.0
NE2 L:HIS63 4.9 92.8 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: Thu Oct 10 08:10:42 2024

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