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:
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: Thu Oct 10 08:10:17 2024
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