Iron 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 Binding Sites:
The binding sites of Iron 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 Iron atom.
In total 6 binding sites of Iron 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 Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
B:Fe201
b:53.1
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
53.1
|
1.0
|
ND
|
B:HEM201
|
1.9
|
53.9
|
1.0
|
NC
|
B:HEM201
|
1.9
|
52.9
|
1.0
|
NA
|
B:HEM201
|
1.9
|
53.5
|
1.0
|
NB
|
B:HEM201
|
2.0
|
52.3
|
1.0
|
NE2
|
B:HIS92
|
2.0
|
54.6
|
1.0
|
C1D
|
B:HEM201
|
2.9
|
54.5
|
1.0
|
C4D
|
B:HEM201
|
3.0
|
54.6
|
1.0
|
CE1
|
B:HIS92
|
3.0
|
54.4
|
1.0
|
C1B
|
B:HEM201
|
3.0
|
52.6
|
1.0
|
C4B
|
B:HEM201
|
3.0
|
52.3
|
1.0
|
C4A
|
B:HEM201
|
3.0
|
53.3
|
1.0
|
C1C
|
B:HEM201
|
3.0
|
52.5
|
1.0
|
C4C
|
B:HEM201
|
3.0
|
53.5
|
1.0
|
C1A
|
B:HEM201
|
3.0
|
54.1
|
1.0
|
CD2
|
B:HIS92
|
3.1
|
55.1
|
1.0
|
CHB
|
B:HEM201
|
3.4
|
53.3
|
1.0
|
CHA
|
B:HEM201
|
3.4
|
55.0
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
54.8
|
1.0
|
CHC
|
B:HEM201
|
3.4
|
52.8
|
1.0
|
ND1
|
B:HIS92
|
4.1
|
55.3
|
1.0
|
CG
|
B:HIS92
|
4.2
|
53.9
|
1.0
|
C2C
|
B:HEM201
|
4.2
|
53.2
|
1.0
|
C3A
|
B:HEM201
|
4.2
|
54.2
|
1.0
|
C3C
|
B:HEM201
|
4.2
|
53.8
|
1.0
|
C2B
|
B:HEM201
|
4.2
|
52.4
|
1.0
|
C2A
|
B:HEM201
|
4.2
|
54.6
|
1.0
|
C2D
|
B:HEM201
|
4.2
|
55.5
|
1.0
|
C3D
|
B:HEM201
|
4.2
|
55.7
|
1.0
|
C3B
|
B:HEM201
|
4.3
|
52.5
|
1.0
|
NE2
|
B:HIS63
|
4.5
|
73.5
|
1.0
|
CG2
|
B:VAL67
|
4.6
|
65.3
|
1.0
|
|
Iron binding site 2 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
C:Fe201
b:73.3
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
73.3
|
1.0
|
NA
|
C:HEM201
|
1.9
|
73.7
|
1.0
|
NB
|
C:HEM201
|
1.9
|
72.7
|
1.0
|
NC
|
C:HEM201
|
1.9
|
73.1
|
1.0
|
ND
|
C:HEM201
|
1.9
|
73.8
|
1.0
|
NE2
|
C:HIS87
|
2.1
|
86.5
|
1.0
|
CE1
|
C:HIS87
|
2.9
|
86.3
|
1.0
|
C4B
|
C:HEM201
|
3.0
|
72.7
|
1.0
|
C1D
|
C:HEM201
|
3.0
|
74.4
|
1.0
|
C1B
|
C:HEM201
|
3.0
|
73.0
|
1.0
|
C4D
|
C:HEM201
|
3.0
|
74.5
|
1.0
|
C4A
|
C:HEM201
|
3.0
|
73.5
|
1.0
|
C1C
|
C:HEM201
|
3.0
|
72.7
|
1.0
|
C1A
|
C:HEM201
|
3.0
|
74.1
|
1.0
|
C4C
|
C:HEM201
|
3.0
|
73.5
|
1.0
|
CD2
|
C:HIS87
|
3.3
|
86.8
|
1.0
|
CHC
|
C:HEM201
|
3.4
|
73.2
|
1.0
|
CHB
|
C:HEM201
|
3.4
|
73.6
|
1.0
|
CHA
|
C:HEM201
|
3.4
|
74.9
|
1.0
|
CHD
|
C:HEM201
|
3.4
|
74.6
|
1.0
|
NE2
|
C:HIS58
|
4.1
|
93.9
|
1.0
|
ND1
|
C:HIS87
|
4.1
|
87.0
|
1.0
|
C3A
|
C:HEM201
|
4.2
|
74.3
|
1.0
|
C2A
|
C:HEM201
|
4.2
|
74.6
|
1.0
|
C2B
|
C:HEM201
|
4.2
|
73.0
|
1.0
|
C2C
|
C:HEM201
|
4.2
|
73.4
|
1.0
|
C3B
|
C:HEM201
|
4.2
|
73.0
|
1.0
|
C3C
|
C:HEM201
|
4.2
|
73.8
|
1.0
|
C2D
|
C:HEM201
|
4.2
|
75.2
|
1.0
|
C3D
|
C:HEM201
|
4.2
|
75.4
|
1.0
|
CG
|
C:HIS87
|
4.3
|
85.2
|
1.0
|
CE1
|
C:HIS58
|
4.4
|
93.5
|
1.0
|
CG2
|
C:VAL62
|
4.8
|
88.3
|
1.0
|
|
Iron binding site 3 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
F:Fe201
b:54.9
occ:1.00
|
FE
|
F:HEM201
|
0.0
|
54.9
|
1.0
|
NC
|
F:HEM201
|
1.9
|
54.8
|
1.0
|
NA
|
F:HEM201
|
1.9
|
55.3
|
1.0
|
NB
|
F:HEM201
|
1.9
|
54.3
|
1.0
|
ND
|
F:HEM201
|
1.9
|
55.4
|
1.0
|
NE2
|
F:HIS92
|
2.0
|
62.4
|
1.0
|
C1D
|
F:HEM201
|
3.0
|
55.9
|
1.0
|
C1B
|
F:HEM201
|
3.0
|
54.7
|
1.0
|
C4B
|
F:HEM201
|
3.0
|
54.4
|
1.0
|
C1C
|
F:HEM201
|
3.0
|
54.5
|
1.0
|
C4D
|
F:HEM201
|
3.0
|
56.0
|
1.0
|
CE1
|
F:HIS92
|
3.0
|
62.2
|
1.0
|
C4C
|
F:HEM201
|
3.0
|
55.2
|
1.0
|
C4A
|
F:HEM201
|
3.0
|
55.2
|
1.0
|
C1A
|
F:HEM201
|
3.0
|
55.7
|
1.0
|
CD2
|
F:HIS92
|
3.1
|
62.8
|
1.0
|
CHC
|
F:HEM201
|
3.3
|
54.9
|
1.0
|
CHB
|
F:HEM201
|
3.4
|
55.3
|
1.0
|
CHD
|
F:HEM201
|
3.4
|
56.3
|
1.0
|
CHA
|
F:HEM201
|
3.4
|
56.4
|
1.0
|
ND1
|
F:HIS92
|
4.2
|
63.2
|
1.0
|
C2B
|
F:HEM201
|
4.2
|
54.6
|
1.0
|
C2C
|
F:HEM201
|
4.2
|
55.2
|
1.0
|
CG
|
F:HIS92
|
4.2
|
61.5
|
1.0
|
C3C
|
F:HEM201
|
4.2
|
55.6
|
1.0
|
C2A
|
F:HEM201
|
4.2
|
56.3
|
1.0
|
C3A
|
F:HEM201
|
4.2
|
56.0
|
1.0
|
C2D
|
F:HEM201
|
4.2
|
56.7
|
1.0
|
C3B
|
F:HEM201
|
4.2
|
54.7
|
1.0
|
C3D
|
F:HEM201
|
4.3
|
56.9
|
1.0
|
CE1
|
F:HIS63
|
4.4
|
61.9
|
1.0
|
CG2
|
F:VAL67
|
4.4
|
54.5
|
1.0
|
|
Iron binding site 4 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
G:Fe201
b:80.1
occ:1.00
|
FE
|
G:HEM201
|
0.0
|
80.1
|
1.0
|
NA
|
G:HEM201
|
1.9
|
80.5
|
1.0
|
NB
|
G:HEM201
|
1.9
|
79.6
|
1.0
|
ND
|
G:HEM201
|
1.9
|
80.6
|
1.0
|
NC
|
G:HEM201
|
2.0
|
79.9
|
1.0
|
NE2
|
G:HIS87
|
2.2
|
82.5
|
1.0
|
CE1
|
G:HIS87
|
2.9
|
82.3
|
1.0
|
C1B
|
G:HEM201
|
3.0
|
79.9
|
1.0
|
C4A
|
G:HEM201
|
3.0
|
80.4
|
1.0
|
C4B
|
G:HEM201
|
3.0
|
79.7
|
1.0
|
C1D
|
G:HEM201
|
3.0
|
81.0
|
1.0
|
C4D
|
G:HEM201
|
3.0
|
81.2
|
1.0
|
C1A
|
G:HEM201
|
3.0
|
80.9
|
1.0
|
C1C
|
G:HEM201
|
3.0
|
79.6
|
1.0
|
C4C
|
G:HEM201
|
3.0
|
80.3
|
1.0
|
CHB
|
G:HEM201
|
3.3
|
80.5
|
1.0
|
CHC
|
G:HEM201
|
3.4
|
80.2
|
1.0
|
CHA
|
G:HEM201
|
3.4
|
81.5
|
1.0
|
CD2
|
G:HIS87
|
3.4
|
83.0
|
1.0
|
CHD
|
G:HEM201
|
3.4
|
81.3
|
1.0
|
C3A
|
G:HEM201
|
4.2
|
81.1
|
1.0
|
ND1
|
G:HIS87
|
4.2
|
83.3
|
1.0
|
C2A
|
G:HEM201
|
4.2
|
81.3
|
1.0
|
C2B
|
G:HEM201
|
4.2
|
79.9
|
1.0
|
C2C
|
G:HEM201
|
4.2
|
80.2
|
1.0
|
C3C
|
G:HEM201
|
4.2
|
80.5
|
1.0
|
C2D
|
G:HEM201
|
4.2
|
81.8
|
1.0
|
C3B
|
G:HEM201
|
4.2
|
80.0
|
1.0
|
C3D
|
G:HEM201
|
4.2
|
82.0
|
1.0
|
CE1
|
G:HIS58
|
4.3
|
78.2
|
1.0
|
NE2
|
G:HIS58
|
4.3
|
78.5
|
1.0
|
CG
|
G:HIS87
|
4.4
|
81.7
|
1.0
|
CG2
|
G:VAL62
|
4.5
|
77.4
|
1.0
|
|
Iron binding site 5 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
J:Fe201
b:69.8
occ:1.00
|
FE
|
J:HEM201
|
0.0
|
69.8
|
1.0
|
NA
|
J:HEM201
|
1.9
|
70.2
|
1.0
|
ND
|
J:HEM201
|
1.9
|
70.4
|
1.0
|
NC
|
J:HEM201
|
1.9
|
69.6
|
1.0
|
NB
|
J:HEM201
|
2.0
|
69.1
|
1.0
|
C1D
|
J:HEM201
|
2.9
|
71.0
|
1.0
|
C4B
|
J:HEM201
|
2.9
|
69.1
|
1.0
|
C4D
|
J:HEM201
|
3.0
|
71.1
|
1.0
|
C1C
|
J:HEM201
|
3.0
|
69.2
|
1.0
|
C1A
|
J:HEM201
|
3.0
|
70.8
|
1.0
|
C1B
|
J:HEM201
|
3.0
|
69.5
|
1.0
|
C4A
|
J:HEM201
|
3.0
|
70.1
|
1.0
|
C4C
|
J:HEM201
|
3.0
|
70.1
|
1.0
|
CE1
|
J:HIS92
|
3.0
|
94.2
|
1.0
|
NE2
|
J:HIS92
|
3.2
|
94.8
|
1.0
|
ND1
|
J:HIS92
|
3.3
|
94.9
|
1.0
|
CHC
|
J:HEM201
|
3.3
|
69.6
|
1.0
|
CHA
|
J:HEM201
|
3.4
|
71.5
|
1.0
|
CHD
|
J:HEM201
|
3.4
|
71.2
|
1.0
|
CHB
|
J:HEM201
|
3.4
|
70.2
|
1.0
|
CD2
|
J:HIS92
|
3.5
|
95.4
|
1.0
|
CG
|
J:HIS92
|
3.6
|
93.5
|
1.0
|
CG2
|
J:VAL67
|
4.0
|
59.6
|
1.0
|
C2A
|
J:HEM201
|
4.2
|
71.3
|
1.0
|
C2C
|
J:HEM201
|
4.2
|
69.9
|
1.0
|
C3A
|
J:HEM201
|
4.2
|
71.0
|
1.0
|
C2B
|
J:HEM201
|
4.2
|
69.4
|
1.0
|
C2D
|
J:HEM201
|
4.2
|
71.9
|
1.0
|
C3B
|
J:HEM201
|
4.2
|
69.4
|
1.0
|
C3D
|
J:HEM201
|
4.2
|
72.1
|
1.0
|
C3C
|
J:HEM201
|
4.2
|
70.3
|
1.0
|
CE1
|
J:HIS63
|
4.4
|
68.2
|
1.0
|
NE2
|
J:HIS63
|
4.5
|
68.8
|
1.0
|
CB
|
J:HIS92
|
4.6
|
90.3
|
1.0
|
|
Iron binding site 6 out
of 6 in 5x2r
Go back to
Iron Binding Sites List in 5x2r
Iron 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 Iron with other atoms in the Fe 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
|
K:Fe201
b:87.4
occ:1.00
|
FE
|
K:HEM201
|
0.0
|
87.4
|
1.0
|
NA
|
K:HEM201
|
1.9
|
87.8
|
1.0
|
ND
|
K:HEM201
|
1.9
|
87.9
|
1.0
|
NC
|
K:HEM201
|
1.9
|
87.1
|
1.0
|
NB
|
K:HEM201
|
1.9
|
86.8
|
1.0
|
CE1
|
K:HIS87
|
2.7
|
82.2
|
1.0
|
C1D
|
K:HEM201
|
2.9
|
88.4
|
1.0
|
C4B
|
K:HEM201
|
2.9
|
86.9
|
1.0
|
C4D
|
K:HEM201
|
3.0
|
88.6
|
1.0
|
C1C
|
K:HEM201
|
3.0
|
86.8
|
1.0
|
C1B
|
K:HEM201
|
3.0
|
87.2
|
1.0
|
C4C
|
K:HEM201
|
3.0
|
87.5
|
1.0
|
C1A
|
K:HEM201
|
3.0
|
88.3
|
1.0
|
C4A
|
K:HEM201
|
3.0
|
87.7
|
1.0
|
NE2
|
K:HIS87
|
3.1
|
82.7
|
1.0
|
CHC
|
K:HEM201
|
3.3
|
87.3
|
1.0
|
CHD
|
K:HEM201
|
3.4
|
88.5
|
1.0
|
CHA
|
K:HEM201
|
3.4
|
89.1
|
1.0
|
CHB
|
K:HEM201
|
3.4
|
87.8
|
1.0
|
ND1
|
K:HIS87
|
3.9
|
82.8
|
1.0
|
C2C
|
K:HEM201
|
4.2
|
87.3
|
1.0
|
C2A
|
K:HEM201
|
4.2
|
88.8
|
1.0
|
C3A
|
K:HEM201
|
4.2
|
88.4
|
1.0
|
C3C
|
K:HEM201
|
4.2
|
87.6
|
1.0
|
C2B
|
K:HEM201
|
4.2
|
87.1
|
1.0
|
C3B
|
K:HEM201
|
4.2
|
87.2
|
1.0
|
C2D
|
K:HEM201
|
4.2
|
89.3
|
1.0
|
C3D
|
K:HEM201
|
4.2
|
89.5
|
1.0
|
CE1
|
K:HIS58
|
4.3
|
93.5
|
1.0
|
CD2
|
K:HIS87
|
4.4
|
83.1
|
1.0
|
CG2
|
K:VAL62
|
4.5
|
84.1
|
1.0
|
NE2
|
K:HIS58
|
4.6
|
94.2
|
1.0
|
CG
|
K:HIS87
|
4.8
|
81.4
|
1.0
|
CD1
|
K:LEU91
|
4.8
|
76.3
|
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: Tue Aug 6 11:31:14 2024
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