Nickel in PDB 5x2t: Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 7.2.
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 7.2., PDB code: 5x2t
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)
|
48.77 /
2.64
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
228.494,
55.024,
138.504,
90.00,
103.38,
90.00
|
R / Rfree (%)
|
23.2 /
27.7
|
Other elements in 5x2t:
The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 7.2. 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 7.2.
(pdb code 5x2t). 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 7.2., PDB code: 5x2t:
Jump to Nickel binding site number:
1;
2;
3;
4;
5;
6;
Nickel binding site 1 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni201
b:69.5
occ:1.00
|
NI
|
A:HNI201
|
0.0
|
69.5
|
1.0
|
ND
|
A:HNI201
|
1.9
|
70.3
|
1.0
|
NC
|
A:HNI201
|
2.0
|
69.5
|
1.0
|
NB
|
A:HNI201
|
2.0
|
68.6
|
1.0
|
NA
|
A:HNI201
|
2.0
|
69.7
|
1.0
|
NE2
|
A:HIS87
|
2.2
|
91.6
|
1.0
|
C1D
|
A:HNI201
|
2.9
|
71.1
|
1.0
|
C4D
|
A:HNI201
|
3.0
|
70.8
|
1.0
|
C4B
|
A:HNI201
|
3.0
|
68.7
|
1.0
|
C1B
|
A:HNI201
|
3.0
|
68.9
|
1.0
|
C1C
|
A:HNI201
|
3.0
|
69.0
|
1.0
|
C1A
|
A:HNI201
|
3.0
|
70.2
|
1.0
|
C4C
|
A:HNI201
|
3.0
|
70.2
|
1.0
|
C4A
|
A:HNI201
|
3.0
|
69.5
|
1.0
|
CD2
|
A:HIS87
|
3.1
|
92.4
|
1.0
|
CE1
|
A:HIS87
|
3.1
|
91.3
|
1.0
|
CHC
|
A:HNI201
|
3.3
|
69.3
|
1.0
|
CHA
|
A:HNI201
|
3.4
|
71.0
|
1.0
|
CHB
|
A:HNI201
|
3.4
|
69.5
|
1.0
|
CHD
|
A:HNI201
|
3.4
|
71.5
|
1.0
|
C2C
|
A:HNI201
|
4.2
|
69.9
|
1.0
|
C3C
|
A:HNI201
|
4.2
|
70.5
|
1.0
|
C2D
|
A:HNI201
|
4.2
|
72.1
|
1.0
|
CG
|
A:HIS87
|
4.2
|
91.2
|
1.0
|
ND1
|
A:HIS87
|
4.2
|
92.6
|
1.0
|
C2A
|
A:HNI201
|
4.2
|
70.5
|
1.0
|
C3A
|
A:HNI201
|
4.2
|
70.2
|
1.0
|
C3D
|
A:HNI201
|
4.2
|
72.0
|
1.0
|
C2B
|
A:HNI201
|
4.2
|
68.8
|
1.0
|
C3B
|
A:HNI201
|
4.3
|
68.8
|
1.0
|
CE1
|
A:HIS58
|
4.6
|
70.2
|
1.0
|
CG2
|
A:VAL62
|
4.7
|
68.1
|
1.0
|
NE2
|
A:HIS58
|
4.7
|
70.9
|
1.0
|
|
Nickel binding site 2 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. 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
|
NA
|
D:HNI201
|
1.9
|
75.4
|
1.0
|
NC
|
D:HNI201
|
2.0
|
74.1
|
1.0
|
ND
|
D:HNI201
|
2.0
|
75.7
|
1.0
|
NB
|
D:HNI201
|
2.0
|
73.6
|
1.0
|
NE2
|
D:HIS92
|
2.3
|
90.1
|
1.0
|
C1D
|
D:HNI201
|
3.0
|
76.2
|
1.0
|
C4D
|
D:HNI201
|
3.0
|
76.8
|
1.0
|
C1A
|
D:HNI201
|
3.0
|
76.3
|
1.0
|
C4A
|
D:HNI201
|
3.0
|
75.2
|
1.0
|
C4C
|
D:HNI201
|
3.0
|
74.7
|
1.0
|
C1B
|
D:HNI201
|
3.0
|
74.1
|
1.0
|
C4B
|
D:HNI201
|
3.0
|
73.4
|
1.0
|
C1C
|
D:HNI201
|
3.0
|
73.5
|
1.0
|
CE1
|
D:HIS92
|
3.1
|
90.2
|
1.0
|
CHA
|
D:HNI201
|
3.4
|
77.3
|
1.0
|
CHD
|
D:HNI201
|
3.4
|
76.1
|
1.0
|
CHB
|
D:HNI201
|
3.4
|
75.0
|
1.0
|
CD2
|
D:HIS92
|
3.4
|
90.6
|
1.0
|
CHC
|
D:HNI201
|
3.4
|
73.8
|
1.0
|
C2A
|
D:HNI201
|
4.2
|
77.0
|
1.0
|
C3A
|
D:HNI201
|
4.2
|
76.3
|
1.0
|
C3C
|
D:HNI201
|
4.2
|
74.6
|
1.0
|
C2C
|
D:HNI201
|
4.2
|
74.0
|
1.0
|
C2D
|
D:HNI201
|
4.3
|
77.6
|
1.0
|
C3D
|
D:HNI201
|
4.3
|
78.0
|
1.0
|
C2B
|
D:HNI201
|
4.3
|
73.8
|
1.0
|
ND1
|
D:HIS92
|
4.3
|
91.5
|
1.0
|
C3B
|
D:HNI201
|
4.3
|
73.6
|
1.0
|
CG
|
D:HIS92
|
4.4
|
89.9
|
1.0
|
NE2
|
D:HIS63
|
4.6
|
83.8
|
1.0
|
|
Nickel binding site 3 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ni201
b:80.8
occ:1.00
|
NI
|
E:HNI201
|
0.0
|
80.8
|
1.0
|
NC
|
E:HNI201
|
2.0
|
80.6
|
1.0
|
ND
|
E:HNI201
|
2.0
|
82.2
|
1.0
|
NA
|
E:HNI201
|
2.0
|
81.3
|
1.0
|
NB
|
E:HNI201
|
2.0
|
79.5
|
1.0
|
NE2
|
E:HIS87
|
2.5
|
81.2
|
1.0
|
C1D
|
E:HNI201
|
3.0
|
83.1
|
1.0
|
C1B
|
E:HNI201
|
3.0
|
79.7
|
1.0
|
C4D
|
E:HNI201
|
3.0
|
83.2
|
1.0
|
C4B
|
E:HNI201
|
3.0
|
79.4
|
1.0
|
C4C
|
E:HNI201
|
3.0
|
81.4
|
1.0
|
C1C
|
E:HNI201
|
3.0
|
79.8
|
1.0
|
C4A
|
E:HNI201
|
3.0
|
80.8
|
1.0
|
C1A
|
E:HNI201
|
3.0
|
82.1
|
1.0
|
CHB
|
E:HNI201
|
3.4
|
80.5
|
1.0
|
CHC
|
E:HNI201
|
3.4
|
79.9
|
1.0
|
CHD
|
E:HNI201
|
3.4
|
83.1
|
1.0
|
CHA
|
E:HNI201
|
3.4
|
83.4
|
1.0
|
CE1
|
E:HIS87
|
3.4
|
80.9
|
1.0
|
CD2
|
E:HIS87
|
3.5
|
82.2
|
1.0
|
C3C
|
E:HNI201
|
4.2
|
81.4
|
1.0
|
C2C
|
E:HNI201
|
4.2
|
80.5
|
1.0
|
C2B
|
E:HNI201
|
4.2
|
79.4
|
1.0
|
C3A
|
E:HNI201
|
4.2
|
81.7
|
1.0
|
C3B
|
E:HNI201
|
4.3
|
79.4
|
1.0
|
C2D
|
E:HNI201
|
4.3
|
84.6
|
1.0
|
C2A
|
E:HNI201
|
4.3
|
82.5
|
1.0
|
C3D
|
E:HNI201
|
4.3
|
84.7
|
1.0
|
CE1
|
E:HIS58
|
4.3
|
93.4
|
1.0
|
CG2
|
E:VAL62
|
4.5
|
83.6
|
1.0
|
CD1
|
E:LEU91
|
4.6
|
93.2
|
1.0
|
ND1
|
E:HIS87
|
4.6
|
82.5
|
1.0
|
CG
|
E:HIS87
|
4.7
|
81.5
|
1.0
|
NE2
|
E:HIS58
|
4.8
|
94.7
|
1.0
|
|
Nickel binding site 4 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Ni201
b:76.8
occ:1.00
|
NI
|
H:HNI201
|
0.0
|
76.8
|
1.0
|
NC
|
H:HNI201
|
2.0
|
76.7
|
1.0
|
NB
|
H:HNI201
|
2.0
|
75.9
|
1.0
|
NA
|
H:HNI201
|
2.0
|
77.1
|
1.0
|
ND
|
H:HNI201
|
2.0
|
77.7
|
1.0
|
NE2
|
H:HIS92
|
2.0
|
72.9
|
1.0
|
C1B
|
H:HNI201
|
3.0
|
76.1
|
1.0
|
CD2
|
H:HIS92
|
3.0
|
73.7
|
1.0
|
C4C
|
H:HNI201
|
3.0
|
77.4
|
1.0
|
C4B
|
H:HNI201
|
3.0
|
75.8
|
1.0
|
C1D
|
H:HNI201
|
3.0
|
78.4
|
1.0
|
C1C
|
H:HNI201
|
3.0
|
76.1
|
1.0
|
C4A
|
H:HNI201
|
3.0
|
76.8
|
1.0
|
C1A
|
H:HNI201
|
3.0
|
77.6
|
1.0
|
C4D
|
H:HNI201
|
3.0
|
78.3
|
1.0
|
CE1
|
H:HIS92
|
3.1
|
72.7
|
1.0
|
CHB
|
H:HNI201
|
3.4
|
76.8
|
1.0
|
CHD
|
H:HNI201
|
3.4
|
78.7
|
1.0
|
CHC
|
H:HNI201
|
3.4
|
76.4
|
1.0
|
CHA
|
H:HNI201
|
3.4
|
78.5
|
1.0
|
CG
|
H:HIS92
|
4.1
|
72.5
|
1.0
|
ND1
|
H:HIS92
|
4.1
|
74.0
|
1.0
|
C2B
|
H:HNI201
|
4.2
|
76.0
|
1.0
|
C3C
|
H:HNI201
|
4.2
|
77.6
|
1.0
|
C2C
|
H:HNI201
|
4.2
|
76.9
|
1.0
|
C2A
|
H:HNI201
|
4.2
|
78.0
|
1.0
|
C3B
|
H:HNI201
|
4.3
|
76.0
|
1.0
|
C3A
|
H:HNI201
|
4.3
|
77.6
|
1.0
|
C2D
|
H:HNI201
|
4.3
|
79.5
|
1.0
|
C3D
|
H:HNI201
|
4.3
|
79.5
|
1.0
|
CG2
|
H:VAL67
|
4.5
|
81.7
|
1.0
|
NE2
|
H:HIS63
|
4.5
|
88.7
|
1.0
|
|
Nickel binding site 5 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Ni201
b:81.8
occ:1.00
|
NI
|
I:HNI201
|
0.0
|
81.8
|
1.0
|
ND
|
I:HNI201
|
1.9
|
83.1
|
1.0
|
NA
|
I:HNI201
|
2.0
|
82.3
|
1.0
|
NB
|
I:HNI201
|
2.0
|
80.5
|
1.0
|
NC
|
I:HNI201
|
2.0
|
81.7
|
1.0
|
C4D
|
I:HNI201
|
2.9
|
84.0
|
1.0
|
C1D
|
I:HNI201
|
2.9
|
84.0
|
1.0
|
C4B
|
I:HNI201
|
3.0
|
80.4
|
1.0
|
C1B
|
I:HNI201
|
3.0
|
80.8
|
1.0
|
C4C
|
I:HNI201
|
3.0
|
82.7
|
1.0
|
C1C
|
I:HNI201
|
3.0
|
81.1
|
1.0
|
C1A
|
I:HNI201
|
3.0
|
83.2
|
1.0
|
C4A
|
I:HNI201
|
3.0
|
82.0
|
1.0
|
CE1
|
I:HIS87
|
3.3
|
97.4
|
1.0
|
CHA
|
I:HNI201
|
3.4
|
84.3
|
1.0
|
CHD
|
I:HNI201
|
3.4
|
84.2
|
1.0
|
CHC
|
I:HNI201
|
3.4
|
81.1
|
1.0
|
CHB
|
I:HNI201
|
3.4
|
81.6
|
1.0
|
ND1
|
I:HIS87
|
3.5
|
98.9
|
1.0
|
C3D
|
I:HNI201
|
4.2
|
85.5
|
1.0
|
C2D
|
I:HNI201
|
4.2
|
85.5
|
1.0
|
C3C
|
I:HNI201
|
4.2
|
82.9
|
1.0
|
C3B
|
I:HNI201
|
4.2
|
80.3
|
1.0
|
C2C
|
I:HNI201
|
4.2
|
82.0
|
1.0
|
C2B
|
I:HNI201
|
4.2
|
80.3
|
1.0
|
C3A
|
I:HNI201
|
4.2
|
83.0
|
1.0
|
C2A
|
I:HNI201
|
4.2
|
83.7
|
1.0
|
NE2
|
I:HIS58
|
4.4
|
84.0
|
1.0
|
NE2
|
I:HIS87
|
4.4
|
97.5
|
1.0
|
CG2
|
I:VAL62
|
4.5
|
67.3
|
1.0
|
CG
|
I:HIS87
|
4.7
|
97.7
|
1.0
|
CE1
|
I:HIS58
|
4.7
|
84.2
|
1.0
|
|
Nickel binding site 6 out
of 6 in 5x2t
Go back to
Nickel Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
L:Ni201
b:0.5
occ:1.00
|
NI
|
L:HNI201
|
0.0
|
0.5
|
1.0
|
ND
|
L:HNI201
|
2.0
|
0.7
|
1.0
|
NB
|
L:HNI201
|
2.0
|
0.1
|
1.0
|
NA
|
L:HNI201
|
2.0
|
0.1
|
1.0
|
NC
|
L:HNI201
|
2.0
|
1.0
|
1.0
|
C1D
|
L:HNI201
|
3.0
|
0.4
|
1.0
|
C1B
|
L:HNI201
|
3.0
|
0.4
|
1.0
|
C4D
|
L:HNI201
|
3.0
|
0.7
|
1.0
|
C4B
|
L:HNI201
|
3.0
|
99.7
|
1.0
|
C1C
|
L:HNI201
|
3.0
|
0.2
|
1.0
|
C4A
|
L:HNI201
|
3.0
|
0.8
|
1.0
|
C4C
|
L:HNI201
|
3.0
|
0.8
|
1.0
|
C1A
|
L:HNI201
|
3.0
|
0.1
|
1.0
|
CHB
|
L:HNI201
|
3.4
|
0.4
|
1.0
|
CHC
|
L:HNI201
|
3.4
|
0.2
|
1.0
|
CHD
|
L:HNI201
|
3.4
|
0.4
|
1.0
|
CHA
|
L:HNI201
|
3.4
|
0.2
|
1.0
|
CG2
|
L:VAL67
|
4.1
|
93.5
|
1.0
|
C2B
|
L:HNI201
|
4.2
|
99.9
|
1.0
|
C2C
|
L:HNI201
|
4.2
|
0.8
|
1.0
|
C3A
|
L:HNI201
|
4.2
|
0.9
|
1.0
|
C2A
|
L:HNI201
|
4.3
|
0.6
|
1.0
|
C3C
|
L:HNI201
|
4.3
|
0.7
|
1.0
|
C2D
|
L:HNI201
|
4.3
|
0.0
|
1.0
|
C3B
|
L:HNI201
|
4.3
|
99.6
|
1.0
|
C3D
|
L:HNI201
|
4.3
|
0.2
|
1.0
|
NE2
|
L:HIS92
|
4.7
|
0.0
|
1.0
|
CE1
|
L:PHE103
|
4.8
|
85.8
|
1.0
|
CE1
|
L:HIS92
|
4.8
|
0.5
|
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 08:10:29 2024
|