Iron 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 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 80 Mm Phosphate pH 6.7.
(pdb code 5x2u). 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 80 Mm Phosphate pH 6.7., PDB code: 5x2u:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:29.0
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
29.0
|
1.0
|
NC
|
B:HEM201
|
2.0
|
28.4
|
1.0
|
NA
|
B:HEM201
|
2.0
|
30.1
|
1.0
|
NB
|
B:HEM201
|
2.0
|
27.9
|
1.0
|
ND
|
B:HEM201
|
2.0
|
30.4
|
1.0
|
NE2
|
B:HIS92
|
2.0
|
27.0
|
1.0
|
C1B
|
B:HEM201
|
3.0
|
28.4
|
1.0
|
C1D
|
B:HEM201
|
3.0
|
31.0
|
1.0
|
C4A
|
B:HEM201
|
3.0
|
30.0
|
1.0
|
CD2
|
B:HIS92
|
3.0
|
27.4
|
1.0
|
C4C
|
B:HEM201
|
3.0
|
29.2
|
1.0
|
C1C
|
B:HEM201
|
3.0
|
27.7
|
1.0
|
C4B
|
B:HEM201
|
3.1
|
27.6
|
1.0
|
C4D
|
B:HEM201
|
3.1
|
31.8
|
1.0
|
CE1
|
B:HIS92
|
3.1
|
27.3
|
1.0
|
C1A
|
B:HEM201
|
3.1
|
31.4
|
1.0
|
CHB
|
B:HEM201
|
3.3
|
29.6
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
30.9
|
1.0
|
CHC
|
B:HEM201
|
3.5
|
27.9
|
1.0
|
CHA
|
B:HEM201
|
3.5
|
32.5
|
1.0
|
CG
|
B:HIS92
|
4.1
|
26.9
|
1.0
|
ND1
|
B:HIS92
|
4.2
|
28.5
|
1.0
|
NE2
|
B:HIS63
|
4.2
|
46.2
|
1.0
|
C3A
|
B:HEM201
|
4.2
|
31.6
|
1.0
|
C2C
|
B:HEM201
|
4.2
|
28.4
|
1.0
|
C3C
|
B:HEM201
|
4.2
|
29.3
|
1.0
|
C2B
|
B:HEM201
|
4.3
|
28.2
|
1.0
|
C2A
|
B:HEM201
|
4.3
|
32.4
|
1.0
|
C2D
|
B:HEM201
|
4.3
|
32.8
|
1.0
|
C3D
|
B:HEM201
|
4.3
|
33.4
|
1.0
|
C3B
|
B:HEM201
|
4.3
|
27.9
|
1.0
|
CG2
|
B:VAL67
|
4.5
|
35.9
|
1.0
|
CD1
|
B:LEU96
|
4.9
|
38.5
|
1.0
|
|
Iron binding site 2 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:53.0
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
53.0
|
1.0
|
ND
|
C:HEM201
|
1.9
|
53.5
|
1.0
|
NB
|
C:HEM201
|
1.9
|
52.5
|
1.0
|
NC
|
C:HEM201
|
1.9
|
52.4
|
1.0
|
NA
|
C:HEM201
|
2.0
|
53.9
|
1.0
|
NE2
|
C:HIS87
|
2.6
|
85.1
|
1.0
|
C4B
|
C:HEM201
|
2.9
|
52.4
|
1.0
|
C1D
|
C:HEM201
|
2.9
|
53.8
|
1.0
|
C1C
|
C:HEM201
|
3.0
|
52.0
|
1.0
|
C1B
|
C:HEM201
|
3.0
|
53.1
|
1.0
|
C4D
|
C:HEM201
|
3.0
|
54.4
|
1.0
|
C4C
|
C:HEM201
|
3.0
|
52.7
|
1.0
|
C4A
|
C:HEM201
|
3.0
|
53.9
|
1.0
|
C1A
|
C:HEM201
|
3.1
|
54.5
|
1.0
|
CE1
|
C:HIS87
|
3.3
|
85.2
|
1.0
|
CHC
|
C:HEM201
|
3.3
|
52.6
|
1.0
|
CHD
|
C:HEM201
|
3.4
|
53.8
|
1.0
|
CHB
|
C:HEM201
|
3.4
|
54.0
|
1.0
|
CHA
|
C:HEM201
|
3.4
|
55.1
|
1.0
|
CD2
|
C:HIS87
|
3.7
|
85.3
|
1.0
|
CE1
|
C:HIS58
|
4.0
|
64.2
|
1.0
|
NE2
|
C:HIS58
|
4.0
|
64.8
|
1.0
|
C2C
|
C:HEM201
|
4.2
|
52.4
|
1.0
|
C3C
|
C:HEM201
|
4.2
|
52.7
|
1.0
|
C2B
|
C:HEM201
|
4.2
|
53.0
|
1.0
|
C3B
|
C:HEM201
|
4.2
|
52.9
|
1.0
|
C3D
|
C:HEM201
|
4.2
|
55.2
|
1.0
|
C2D
|
C:HEM201
|
4.2
|
54.7
|
1.0
|
C3A
|
C:HEM201
|
4.2
|
55.1
|
1.0
|
C2A
|
C:HEM201
|
4.3
|
55.4
|
1.0
|
ND1
|
C:HIS87
|
4.5
|
86.1
|
1.0
|
CG2
|
C:VAL62
|
4.7
|
59.7
|
1.0
|
CG
|
C:HIS87
|
4.7
|
84.0
|
1.0
|
CD1
|
C:LEU91
|
5.0
|
71.4
|
1.0
|
|
Iron binding site 3 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe201
b:31.2
occ:1.00
|
FE
|
F:HEM201
|
0.0
|
31.2
|
1.0
|
NC
|
F:HEM201
|
1.9
|
30.5
|
1.0
|
NB
|
F:HEM201
|
2.0
|
30.3
|
1.0
|
ND
|
F:HEM201
|
2.0
|
32.2
|
1.0
|
NA
|
F:HEM201
|
2.0
|
32.2
|
1.0
|
NE2
|
F:HIS92
|
2.0
|
31.9
|
1.0
|
CE1
|
F:HIS92
|
3.0
|
31.9
|
1.0
|
C1C
|
F:HEM201
|
3.0
|
30.0
|
1.0
|
C1D
|
F:HEM201
|
3.0
|
32.7
|
1.0
|
C4B
|
F:HEM201
|
3.0
|
30.0
|
1.0
|
C1B
|
F:HEM201
|
3.0
|
30.9
|
1.0
|
C4C
|
F:HEM201
|
3.0
|
31.1
|
1.0
|
C4D
|
F:HEM201
|
3.0
|
33.5
|
1.0
|
C4A
|
F:HEM201
|
3.1
|
32.3
|
1.0
|
C1A
|
F:HEM201
|
3.1
|
33.4
|
1.0
|
CD2
|
F:HIS92
|
3.1
|
32.7
|
1.0
|
CHC
|
F:HEM201
|
3.4
|
30.3
|
1.0
|
CHD
|
F:HEM201
|
3.4
|
32.6
|
1.0
|
CHB
|
F:HEM201
|
3.4
|
32.0
|
1.0
|
CHA
|
F:HEM201
|
3.5
|
34.4
|
1.0
|
ND1
|
F:HIS92
|
4.1
|
33.3
|
1.0
|
C2C
|
F:HEM201
|
4.2
|
30.4
|
1.0
|
CG
|
F:HIS92
|
4.2
|
32.1
|
1.0
|
C3C
|
F:HEM201
|
4.2
|
31.1
|
1.0
|
C2D
|
F:HEM201
|
4.2
|
34.2
|
1.0
|
C2B
|
F:HEM201
|
4.2
|
30.6
|
1.0
|
C3D
|
F:HEM201
|
4.2
|
34.8
|
1.0
|
C3B
|
F:HEM201
|
4.3
|
30.4
|
1.0
|
C3A
|
F:HEM201
|
4.3
|
33.9
|
1.0
|
C2A
|
F:HEM201
|
4.3
|
34.5
|
1.0
|
NE2
|
F:HIS63
|
4.4
|
45.1
|
1.0
|
CG2
|
F:VAL67
|
4.6
|
40.3
|
1.0
|
|
Iron binding site 4 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe201
b:41.7
occ:1.00
|
FE
|
G:HEM201
|
0.0
|
41.7
|
1.0
|
NA
|
G:HEM201
|
1.9
|
42.7
|
1.0
|
ND
|
G:HEM201
|
1.9
|
42.3
|
1.0
|
NB
|
G:HEM201
|
1.9
|
41.1
|
1.0
|
NC
|
G:HEM201
|
1.9
|
41.0
|
1.0
|
NE2
|
G:HIS87
|
2.2
|
51.3
|
1.0
|
C4B
|
G:HEM201
|
3.0
|
41.0
|
1.0
|
C4D
|
G:HEM201
|
3.0
|
43.4
|
1.0
|
C1D
|
G:HEM201
|
3.0
|
42.5
|
1.0
|
C1B
|
G:HEM201
|
3.0
|
41.7
|
1.0
|
C1C
|
G:HEM201
|
3.0
|
40.6
|
1.0
|
C1A
|
G:HEM201
|
3.0
|
43.6
|
1.0
|
C4A
|
G:HEM201
|
3.0
|
42.9
|
1.0
|
C4C
|
G:HEM201
|
3.0
|
41.3
|
1.0
|
CE1
|
G:HIS87
|
3.1
|
51.4
|
1.0
|
CD2
|
G:HIS87
|
3.4
|
51.6
|
1.0
|
CHC
|
G:HEM201
|
3.4
|
41.2
|
1.0
|
CHB
|
G:HEM201
|
3.4
|
42.8
|
1.0
|
CHD
|
G:HEM201
|
3.4
|
42.5
|
1.0
|
CHA
|
G:HEM201
|
3.4
|
44.3
|
1.0
|
C2A
|
G:HEM201
|
4.2
|
44.8
|
1.0
|
C2C
|
G:HEM201
|
4.2
|
41.0
|
1.0
|
C3A
|
G:HEM201
|
4.2
|
44.3
|
1.0
|
C3D
|
G:HEM201
|
4.2
|
44.2
|
1.0
|
C2D
|
G:HEM201
|
4.2
|
43.6
|
1.0
|
C3C
|
G:HEM201
|
4.2
|
41.4
|
1.0
|
C2B
|
G:HEM201
|
4.2
|
41.7
|
1.0
|
C3B
|
G:HEM201
|
4.2
|
41.4
|
1.0
|
CE1
|
G:HIS58
|
4.3
|
46.5
|
1.0
|
ND1
|
G:HIS87
|
4.3
|
52.9
|
1.0
|
CG
|
G:HIS87
|
4.4
|
51.3
|
1.0
|
NE2
|
G:HIS58
|
4.5
|
47.3
|
1.0
|
CG2
|
G:VAL62
|
4.8
|
46.3
|
1.0
|
|
Iron binding site 5 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:Fe201
b:75.7
occ:1.00
|
FE
|
J:HEM201
|
0.0
|
75.7
|
1.0
|
NC
|
J:HEM201
|
1.9
|
75.5
|
1.0
|
ND
|
J:HEM201
|
2.0
|
76.8
|
1.0
|
NA
|
J:HEM201
|
2.0
|
76.3
|
1.0
|
NB
|
J:HEM201
|
2.0
|
74.7
|
1.0
|
NE2
|
J:HIS92
|
2.4
|
78.0
|
1.0
|
CE1
|
J:HIS92
|
2.7
|
77.8
|
1.0
|
C1D
|
J:HEM201
|
3.0
|
77.6
|
1.0
|
C4D
|
J:HEM201
|
3.0
|
77.6
|
1.0
|
C1C
|
J:HEM201
|
3.0
|
74.9
|
1.0
|
C4C
|
J:HEM201
|
3.0
|
76.4
|
1.0
|
C4B
|
J:HEM201
|
3.0
|
74.5
|
1.0
|
C1A
|
J:HEM201
|
3.0
|
77.0
|
1.0
|
C1B
|
J:HEM201
|
3.0
|
75.1
|
1.0
|
C4A
|
J:HEM201
|
3.0
|
76.2
|
1.0
|
CHC
|
J:HEM201
|
3.4
|
75.0
|
1.0
|
CHD
|
J:HEM201
|
3.4
|
77.8
|
1.0
|
CHA
|
J:HEM201
|
3.4
|
78.0
|
1.0
|
CHB
|
J:HEM201
|
3.4
|
76.1
|
1.0
|
CD2
|
J:HIS92
|
3.7
|
79.0
|
1.0
|
CG2
|
J:VAL67
|
4.0
|
61.2
|
1.0
|
ND1
|
J:HIS92
|
4.0
|
79.3
|
1.0
|
C2C
|
J:HEM201
|
4.2
|
75.8
|
1.0
|
C3C
|
J:HEM201
|
4.2
|
76.7
|
1.0
|
C2A
|
J:HEM201
|
4.2
|
77.8
|
1.0
|
C2D
|
J:HEM201
|
4.2
|
78.8
|
1.0
|
C3D
|
J:HEM201
|
4.2
|
78.9
|
1.0
|
C3A
|
J:HEM201
|
4.2
|
77.3
|
1.0
|
C2B
|
J:HEM201
|
4.3
|
74.8
|
1.0
|
C3B
|
J:HEM201
|
4.3
|
74.6
|
1.0
|
NE2
|
J:HIS63
|
4.3
|
80.5
|
1.0
|
CG
|
J:HIS92
|
4.5
|
78.5
|
1.0
|
CE1
|
J:HIS63
|
4.7
|
80.5
|
1.0
|
CE1
|
J:PHE103
|
4.9
|
68.8
|
1.0
|
|
Iron binding site 6 out
of 6 in 5x2u
Go back to
Iron Binding Sites List in 5x2u
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 80 Mm Phosphate pH 6.7.
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 80 Mm Phosphate pH 6.7. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Fe201
b:78.3
occ:1.00
|
FE
|
K:HEM201
|
0.0
|
78.3
|
1.0
|
ND
|
K:HEM201
|
1.9
|
79.5
|
1.0
|
NA
|
K:HEM201
|
1.9
|
79.0
|
1.0
|
NC
|
K:HEM201
|
2.0
|
77.8
|
1.0
|
NB
|
K:HEM201
|
2.0
|
77.3
|
1.0
|
C4D
|
K:HEM201
|
2.9
|
80.6
|
1.0
|
CE1
|
K:HIS87
|
2.9
|
72.2
|
1.0
|
C1D
|
K:HEM201
|
2.9
|
80.2
|
1.0
|
C1A
|
K:HEM201
|
3.0
|
79.9
|
1.0
|
C4C
|
K:HEM201
|
3.0
|
78.5
|
1.0
|
C4A
|
K:HEM201
|
3.0
|
78.7
|
1.0
|
C4B
|
K:HEM201
|
3.0
|
77.0
|
1.0
|
C1B
|
K:HEM201
|
3.0
|
77.5
|
1.0
|
C1C
|
K:HEM201
|
3.0
|
77.1
|
1.0
|
NE2
|
K:HIS87
|
3.2
|
72.3
|
1.0
|
CHA
|
K:HEM201
|
3.3
|
81.1
|
1.0
|
CHD
|
K:HEM201
|
3.4
|
80.0
|
1.0
|
CHB
|
K:HEM201
|
3.4
|
78.4
|
1.0
|
CHC
|
K:HEM201
|
3.4
|
77.4
|
1.0
|
CG1
|
K:VAL62
|
4.0
|
90.7
|
1.0
|
C2A
|
K:HEM201
|
4.2
|
80.5
|
1.0
|
ND1
|
K:HIS87
|
4.2
|
72.8
|
1.0
|
C3A
|
K:HEM201
|
4.2
|
79.7
|
1.0
|
C3D
|
K:HEM201
|
4.2
|
82.1
|
1.0
|
NE2
|
K:HIS58
|
4.2
|
0.9
|
1.0
|
C2D
|
K:HEM201
|
4.2
|
81.7
|
1.0
|
C3C
|
K:HEM201
|
4.2
|
78.3
|
1.0
|
C2C
|
K:HEM201
|
4.2
|
77.6
|
1.0
|
C2B
|
K:HEM201
|
4.3
|
77.3
|
1.0
|
C3B
|
K:HEM201
|
4.3
|
77.2
|
1.0
|
CD2
|
K:HIS87
|
4.6
|
72.8
|
1.0
|
CE1
|
K:HIS58
|
4.8
|
0.3
|
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 11:31:19 2024
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