Nickel in PDB 5x2s: Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5.
Protein crystallography data
The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5., PDB code: 5x2s
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)
|
34.99 /
2.39
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
228.603,
54.598,
138.444,
90.00,
103.18,
90.00
|
R / Rfree (%)
|
24.5 /
28.8
|
Other elements in 5x2s:
The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5. also contains other interesting chemical elements:
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 4 Mm Bezafibrate pH 6.5.
(pdb code 5x2s). 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 4 Mm Bezafibrate pH 6.5., PDB code: 5x2s:
Jump to Nickel binding site number:
1;
2;
3;
4;
5;
6;
Nickel binding site 1 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni201
b:70.3
occ:1.00
|
NI
|
A:HNI201
|
0.0
|
70.3
|
1.0
|
NB
|
A:HNI201
|
2.0
|
69.2
|
1.0
|
ND
|
A:HNI201
|
2.0
|
71.4
|
1.0
|
NA
|
A:HNI201
|
2.0
|
70.5
|
1.0
|
NC
|
A:HNI201
|
2.0
|
70.3
|
1.0
|
NE2
|
A:HIS87
|
2.3
|
0.8
|
1.0
|
C4B
|
A:HNI201
|
2.9
|
69.1
|
1.0
|
C4D
|
A:HNI201
|
3.0
|
72.2
|
1.0
|
C1B
|
A:HNI201
|
3.0
|
69.5
|
1.0
|
C1D
|
A:HNI201
|
3.0
|
72.4
|
1.0
|
C1C
|
A:HNI201
|
3.0
|
69.7
|
1.0
|
C4A
|
A:HNI201
|
3.0
|
70.3
|
1.0
|
C1A
|
A:HNI201
|
3.0
|
71.2
|
1.0
|
C4C
|
A:HNI201
|
3.0
|
71.3
|
1.0
|
CE1
|
A:HIS87
|
3.2
|
0.3
|
1.0
|
CD2
|
A:HIS87
|
3.2
|
0.7
|
1.0
|
CHC
|
A:HNI201
|
3.3
|
69.8
|
1.0
|
CHA
|
A:HNI201
|
3.4
|
72.3
|
1.0
|
CHB
|
A:HNI201
|
3.4
|
70.2
|
1.0
|
CHD
|
A:HNI201
|
3.4
|
72.8
|
1.0
|
C3B
|
A:HNI201
|
4.2
|
69.2
|
1.0
|
C2B
|
A:HNI201
|
4.2
|
69.2
|
1.0
|
ND1
|
A:HIS87
|
4.2
|
0.5
|
1.0
|
C2C
|
A:HNI201
|
4.2
|
70.7
|
1.0
|
C3A
|
A:HNI201
|
4.2
|
71.2
|
1.0
|
CG
|
A:HIS87
|
4.2
|
0.3
|
1.0
|
C3C
|
A:HNI201
|
4.3
|
71.6
|
1.0
|
C3D
|
A:HNI201
|
4.3
|
73.7
|
1.0
|
C2A
|
A:HNI201
|
4.3
|
71.7
|
1.0
|
C2D
|
A:HNI201
|
4.3
|
73.8
|
1.0
|
CG2
|
A:VAL62
|
4.6
|
67.1
|
1.0
|
NE2
|
A:HIS58
|
4.7
|
79.8
|
1.0
|
|
Nickel binding site 2 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ni201
b:76.6
occ:1.00
|
NI
|
D:HNI201
|
0.0
|
76.6
|
1.0
|
NC
|
D:HNI201
|
2.0
|
75.8
|
1.0
|
NA
|
D:HNI201
|
2.0
|
77.4
|
1.0
|
ND
|
D:HNI201
|
2.0
|
78.3
|
1.0
|
NB
|
D:HNI201
|
2.0
|
75.2
|
1.0
|
NE2
|
D:HIS92
|
2.2
|
98.7
|
1.0
|
C1C
|
D:HNI201
|
3.0
|
74.8
|
1.0
|
C4D
|
D:HNI201
|
3.0
|
79.8
|
1.0
|
C1D
|
D:HNI201
|
3.0
|
79.0
|
1.0
|
C4B
|
D:HNI201
|
3.0
|
74.8
|
1.0
|
C1A
|
D:HNI201
|
3.0
|
78.7
|
1.0
|
C1B
|
D:HNI201
|
3.0
|
75.5
|
1.0
|
C4C
|
D:HNI201
|
3.0
|
76.6
|
1.0
|
C4A
|
D:HNI201
|
3.0
|
77.0
|
1.0
|
CE1
|
D:HIS92
|
3.2
|
98.8
|
1.0
|
CD2
|
D:HIS92
|
3.2
|
99.4
|
1.0
|
CHC
|
D:HNI201
|
3.3
|
75.0
|
1.0
|
CHA
|
D:HNI201
|
3.4
|
80.2
|
1.0
|
CHD
|
D:HNI201
|
3.4
|
78.6
|
1.0
|
CHB
|
D:HNI201
|
3.4
|
76.5
|
1.0
|
C2A
|
D:HNI201
|
4.2
|
79.3
|
1.0
|
C2C
|
D:HNI201
|
4.2
|
75.2
|
1.0
|
C3A
|
D:HNI201
|
4.2
|
78.2
|
1.0
|
C3C
|
D:HNI201
|
4.2
|
76.1
|
1.0
|
C2D
|
D:HNI201
|
4.2
|
81.1
|
1.0
|
C3D
|
D:HNI201
|
4.2
|
81.7
|
1.0
|
C2B
|
D:HNI201
|
4.3
|
75.1
|
1.0
|
C3B
|
D:HNI201
|
4.3
|
74.9
|
1.0
|
CG
|
D:HIS92
|
4.3
|
98.9
|
1.0
|
ND1
|
D:HIS92
|
4.3
|
0.3
|
1.0
|
CG2
|
D:VAL67
|
4.5
|
82.2
|
1.0
|
NE2
|
D:HIS63
|
4.8
|
86.7
|
1.0
|
|
Nickel binding site 3 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ni201
b:69.2
occ:1.00
|
NI
|
E:HNI201
|
0.0
|
69.2
|
1.0
|
NB
|
E:HNI201
|
2.0
|
67.9
|
1.0
|
NC
|
E:HNI201
|
2.0
|
69.1
|
1.0
|
ND
|
E:HNI201
|
2.0
|
70.8
|
1.0
|
NA
|
E:HNI201
|
2.0
|
69.6
|
1.0
|
CE1
|
E:HIS87
|
2.5
|
85.1
|
1.0
|
C4B
|
E:HNI201
|
2.9
|
67.7
|
1.0
|
C1C
|
E:HNI201
|
3.0
|
68.3
|
1.0
|
C4D
|
E:HNI201
|
3.0
|
71.9
|
1.0
|
C1D
|
E:HNI201
|
3.0
|
71.9
|
1.0
|
C1B
|
E:HNI201
|
3.0
|
68.0
|
1.0
|
C1A
|
E:HNI201
|
3.0
|
70.6
|
1.0
|
C4C
|
E:HNI201
|
3.0
|
70.1
|
1.0
|
C4A
|
E:HNI201
|
3.0
|
69.0
|
1.0
|
CHC
|
E:HNI201
|
3.3
|
68.3
|
1.0
|
NE2
|
E:HIS87
|
3.3
|
85.3
|
1.0
|
CHA
|
E:HNI201
|
3.3
|
72.1
|
1.0
|
CHB
|
E:HNI201
|
3.4
|
68.8
|
1.0
|
CHD
|
E:HNI201
|
3.4
|
72.0
|
1.0
|
ND1
|
E:HIS87
|
3.5
|
86.7
|
1.0
|
C2C
|
E:HNI201
|
4.2
|
69.1
|
1.0
|
C3B
|
E:HNI201
|
4.2
|
67.7
|
1.0
|
C2A
|
E:HNI201
|
4.2
|
71.0
|
1.0
|
C3C
|
E:HNI201
|
4.2
|
70.1
|
1.0
|
C2B
|
E:HNI201
|
4.2
|
67.6
|
1.0
|
C3D
|
E:HNI201
|
4.3
|
73.9
|
1.0
|
C2D
|
E:HNI201
|
4.3
|
73.9
|
1.0
|
C3A
|
E:HNI201
|
4.3
|
70.0
|
1.0
|
NE2
|
E:HIS58
|
4.3
|
77.7
|
1.0
|
CD2
|
E:HIS87
|
4.5
|
86.5
|
1.0
|
CG
|
E:HIS87
|
4.6
|
85.7
|
1.0
|
CD1
|
E:LEU91
|
4.9
|
87.5
|
1.0
|
CG2
|
E:VAL62
|
4.9
|
61.6
|
1.0
|
CE1
|
E:HIS58
|
4.9
|
78.1
|
1.0
|
|
Nickel binding site 4 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Ni201
b:68.4
occ:1.00
|
NI
|
H:HNI201
|
0.0
|
68.4
|
1.0
|
NA
|
H:HNI201
|
2.0
|
69.3
|
1.0
|
NB
|
H:HNI201
|
2.0
|
67.3
|
1.0
|
NC
|
H:HNI201
|
2.0
|
67.9
|
1.0
|
ND
|
H:HNI201
|
2.0
|
69.8
|
1.0
|
NE2
|
H:HIS92
|
2.0
|
61.1
|
1.0
|
C1B
|
H:HNI201
|
2.9
|
67.8
|
1.0
|
C4A
|
H:HNI201
|
3.0
|
69.1
|
1.0
|
CE1
|
H:HIS92
|
3.0
|
61.0
|
1.0
|
C1A
|
H:HNI201
|
3.0
|
70.2
|
1.0
|
C1D
|
H:HNI201
|
3.0
|
70.5
|
1.0
|
C4C
|
H:HNI201
|
3.0
|
68.7
|
1.0
|
C4B
|
H:HNI201
|
3.0
|
67.0
|
1.0
|
C4D
|
H:HNI201
|
3.0
|
70.9
|
1.0
|
C1C
|
H:HNI201
|
3.0
|
67.1
|
1.0
|
CD2
|
H:HIS92
|
3.1
|
61.8
|
1.0
|
CHB
|
H:HNI201
|
3.3
|
68.9
|
1.0
|
CHA
|
H:HNI201
|
3.4
|
71.3
|
1.0
|
CHD
|
H:HNI201
|
3.4
|
70.4
|
1.0
|
CHC
|
H:HNI201
|
3.4
|
67.3
|
1.0
|
ND1
|
H:HIS92
|
4.1
|
62.4
|
1.0
|
CG
|
H:HIS92
|
4.2
|
61.0
|
1.0
|
C2A
|
H:HNI201
|
4.2
|
71.0
|
1.0
|
C3A
|
H:HNI201
|
4.2
|
70.4
|
1.0
|
C2B
|
H:HNI201
|
4.2
|
67.5
|
1.0
|
C3C
|
H:HNI201
|
4.3
|
68.7
|
1.0
|
C2C
|
H:HNI201
|
4.3
|
67.8
|
1.0
|
C3B
|
H:HNI201
|
4.3
|
67.2
|
1.0
|
C2D
|
H:HNI201
|
4.3
|
72.1
|
1.0
|
C3D
|
H:HNI201
|
4.3
|
72.4
|
1.0
|
NE2
|
H:HIS63
|
4.5
|
75.1
|
1.0
|
CG2
|
H:VAL67
|
4.6
|
71.5
|
1.0
|
|
Nickel binding site 5 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Ni201
b:76.4
occ:1.00
|
NI
|
I:HNI201
|
0.0
|
76.4
|
1.0
|
ND
|
I:HNI201
|
2.0
|
77.8
|
1.0
|
NA
|
I:HNI201
|
2.0
|
77.0
|
1.0
|
NB
|
I:HNI201
|
2.0
|
75.2
|
1.0
|
NC
|
I:HNI201
|
2.0
|
76.2
|
1.0
|
CE1
|
I:HIS87
|
2.9
|
81.1
|
1.0
|
C4D
|
I:HNI201
|
2.9
|
78.8
|
1.0
|
C1B
|
I:HNI201
|
3.0
|
75.5
|
1.0
|
C1D
|
I:HNI201
|
3.0
|
78.6
|
1.0
|
C4A
|
I:HNI201
|
3.0
|
76.7
|
1.0
|
C4B
|
I:HNI201
|
3.0
|
75.0
|
1.0
|
C1A
|
I:HNI201
|
3.0
|
78.0
|
1.0
|
C4C
|
I:HNI201
|
3.0
|
77.1
|
1.0
|
C1C
|
I:HNI201
|
3.1
|
75.4
|
1.0
|
NE2
|
I:HIS87
|
3.2
|
81.4
|
1.0
|
CHB
|
I:HNI201
|
3.3
|
76.4
|
1.0
|
CHA
|
I:HNI201
|
3.3
|
79.2
|
1.0
|
CHD
|
I:HNI201
|
3.4
|
78.8
|
1.0
|
CHC
|
I:HNI201
|
3.4
|
75.5
|
1.0
|
ND1
|
I:HIS87
|
4.1
|
82.2
|
1.0
|
CG1
|
I:VAL62
|
4.2
|
74.5
|
1.0
|
C3A
|
I:HNI201
|
4.2
|
77.9
|
1.0
|
C2A
|
I:HNI201
|
4.2
|
78.6
|
1.0
|
C2B
|
I:HNI201
|
4.2
|
75.1
|
1.0
|
C3D
|
I:HNI201
|
4.2
|
80.3
|
1.0
|
C2D
|
I:HNI201
|
4.2
|
80.1
|
1.0
|
C3B
|
I:HNI201
|
4.2
|
75.0
|
1.0
|
CE1
|
I:HIS58
|
4.3
|
93.6
|
1.0
|
C3C
|
I:HNI201
|
4.3
|
77.2
|
1.0
|
C2C
|
I:HNI201
|
4.3
|
76.2
|
1.0
|
NE2
|
I:HIS58
|
4.5
|
94.6
|
1.0
|
CD2
|
I:HIS87
|
4.6
|
81.7
|
1.0
|
CD1
|
I:LEU91
|
5.0
|
86.3
|
1.0
|
CG
|
I:HIS87
|
5.0
|
80.5
|
1.0
|
|
Nickel binding site 6 out
of 6 in 5x2s
Go back to
Nickel Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
L:Ni201
b:84.0
occ:1.00
|
NI
|
L:HNI201
|
0.0
|
84.0
|
1.0
|
NB
|
L:HNI201
|
2.0
|
82.3
|
1.0
|
NC
|
L:HNI201
|
2.0
|
83.6
|
1.0
|
ND
|
L:HNI201
|
2.0
|
85.8
|
1.0
|
NA
|
L:HNI201
|
2.0
|
84.6
|
1.0
|
CE1
|
L:HIS92
|
2.2
|
91.7
|
1.0
|
NE2
|
L:HIS92
|
2.7
|
92.1
|
1.0
|
C1D
|
L:HNI201
|
3.0
|
86.9
|
1.0
|
C4B
|
L:HNI201
|
3.0
|
81.8
|
1.0
|
C1B
|
L:HNI201
|
3.0
|
82.6
|
1.0
|
C1C
|
L:HNI201
|
3.0
|
82.5
|
1.0
|
C4D
|
L:HNI201
|
3.0
|
87.1
|
1.0
|
C4C
|
L:HNI201
|
3.0
|
84.8
|
1.0
|
C1A
|
L:HNI201
|
3.1
|
85.9
|
1.0
|
C4A
|
L:HNI201
|
3.1
|
84.1
|
1.0
|
ND1
|
L:HIS92
|
3.3
|
92.8
|
1.0
|
CHC
|
L:HNI201
|
3.4
|
82.3
|
1.0
|
CHD
|
L:HNI201
|
3.4
|
86.8
|
1.0
|
CHB
|
L:HNI201
|
3.4
|
83.7
|
1.0
|
CHA
|
L:HNI201
|
3.4
|
87.3
|
1.0
|
CD2
|
L:HIS92
|
4.0
|
93.0
|
1.0
|
CG2
|
L:VAL67
|
4.2
|
85.7
|
1.0
|
C2C
|
L:HNI201
|
4.2
|
83.4
|
1.0
|
C2B
|
L:HNI201
|
4.2
|
82.0
|
1.0
|
C2D
|
L:HNI201
|
4.2
|
88.9
|
1.0
|
C3C
|
L:HNI201
|
4.2
|
84.7
|
1.0
|
C3B
|
L:HNI201
|
4.3
|
81.7
|
1.0
|
CG
|
L:HIS92
|
4.3
|
91.5
|
1.0
|
C3D
|
L:HNI201
|
4.3
|
89.1
|
1.0
|
C2A
|
L:HNI201
|
4.3
|
86.5
|
1.0
|
C3A
|
L:HNI201
|
4.3
|
85.5
|
1.0
|
CE1
|
L:HIS63
|
4.7
|
98.9
|
1.0
|
CE1
|
L:PHE103
|
4.9
|
80.8
|
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 08:10:18 2024
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