Iron 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:
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 4 Mm Bezafibrate pH 6.5.
(pdb code 5x2s). 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 4 Mm Bezafibrate pH 6.5., PDB code: 5x2s:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:66.9
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
66.9
|
1.0
|
NA
|
B:HEM201
|
1.9
|
67.4
|
1.0
|
NB
|
B:HEM201
|
1.9
|
65.2
|
1.0
|
ND
|
B:HEM201
|
2.0
|
68.8
|
1.0
|
NC
|
B:HEM201
|
2.0
|
66.7
|
1.0
|
NE2
|
B:HIS92
|
2.1
|
59.8
|
1.0
|
CE1
|
B:HIS92
|
2.9
|
59.5
|
1.0
|
C4B
|
B:HEM201
|
2.9
|
64.8
|
1.0
|
C4D
|
B:HEM201
|
3.0
|
70.0
|
1.0
|
C1A
|
B:HEM201
|
3.0
|
68.7
|
1.0
|
C1B
|
B:HEM201
|
3.0
|
65.3
|
1.0
|
C1D
|
B:HEM201
|
3.0
|
70.0
|
1.0
|
C1C
|
B:HEM201
|
3.0
|
65.8
|
1.0
|
C4A
|
B:HEM201
|
3.0
|
66.9
|
1.0
|
C4C
|
B:HEM201
|
3.0
|
68.1
|
1.0
|
CD2
|
B:HIS92
|
3.3
|
60.9
|
1.0
|
CHA
|
B:HEM201
|
3.3
|
70.2
|
1.0
|
CHC
|
B:HEM201
|
3.4
|
65.6
|
1.0
|
CHB
|
B:HEM201
|
3.4
|
66.3
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
70.1
|
1.0
|
ND1
|
B:HIS92
|
4.1
|
60.9
|
1.0
|
C2A
|
B:HEM201
|
4.2
|
69.3
|
1.0
|
C2B
|
B:HEM201
|
4.2
|
64.6
|
1.0
|
C3A
|
B:HEM201
|
4.2
|
68.3
|
1.0
|
C2C
|
B:HEM201
|
4.2
|
67.0
|
1.0
|
C3B
|
B:HEM201
|
4.2
|
64.6
|
1.0
|
C3D
|
B:HEM201
|
4.3
|
72.1
|
1.0
|
C3C
|
B:HEM201
|
4.3
|
68.3
|
1.0
|
CG
|
B:HIS92
|
4.3
|
60.3
|
1.0
|
C2D
|
B:HEM201
|
4.3
|
72.0
|
1.0
|
CG2
|
B:VAL67
|
4.6
|
63.5
|
1.0
|
CE1
|
B:HIS63
|
4.7
|
80.2
|
1.0
|
|
Iron binding site 2 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:78.3
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
78.3
|
1.0
|
NB
|
C:HEM201
|
1.9
|
77.4
|
1.0
|
NA
|
C:HEM201
|
1.9
|
78.8
|
1.0
|
NC
|
C:HEM201
|
2.0
|
78.0
|
1.0
|
ND
|
C:HEM201
|
2.0
|
79.2
|
1.0
|
NE2
|
C:HIS87
|
2.3
|
0.1
|
1.0
|
C1B
|
C:HEM201
|
2.9
|
77.8
|
1.0
|
C4B
|
C:HEM201
|
2.9
|
77.3
|
1.0
|
C1D
|
C:HEM201
|
3.0
|
79.9
|
1.0
|
CE1
|
C:HIS87
|
3.0
|
0.2
|
1.0
|
C4D
|
C:HEM201
|
3.0
|
80.1
|
1.0
|
C1C
|
C:HEM201
|
3.0
|
77.4
|
1.0
|
C4A
|
C:HEM201
|
3.0
|
78.6
|
1.0
|
C4C
|
C:HEM201
|
3.0
|
78.7
|
1.0
|
C1A
|
C:HEM201
|
3.0
|
79.5
|
1.0
|
CHC
|
C:HEM201
|
3.3
|
77.8
|
1.0
|
CHB
|
C:HEM201
|
3.4
|
78.5
|
1.0
|
CHD
|
C:HEM201
|
3.4
|
80.0
|
1.0
|
CHA
|
C:HEM201
|
3.4
|
80.5
|
1.0
|
CD2
|
C:HIS87
|
3.6
|
0.9
|
1.0
|
C2B
|
C:HEM201
|
4.1
|
77.6
|
1.0
|
C3B
|
C:HEM201
|
4.2
|
77.5
|
1.0
|
C2C
|
C:HEM201
|
4.2
|
78.1
|
1.0
|
C3A
|
C:HEM201
|
4.2
|
79.5
|
1.0
|
C2A
|
C:HEM201
|
4.2
|
80.0
|
1.0
|
C3C
|
C:HEM201
|
4.2
|
78.7
|
1.0
|
ND1
|
C:HIS87
|
4.3
|
0.8
|
1.0
|
C2D
|
C:HEM201
|
4.3
|
81.2
|
1.0
|
C3D
|
C:HEM201
|
4.3
|
81.5
|
1.0
|
CG
|
C:HIS87
|
4.5
|
0.2
|
1.0
|
CG2
|
C:VAL62
|
4.7
|
92.1
|
1.0
|
CD2
|
C:LEU136
|
4.9
|
73.8
|
1.0
|
|
Iron binding site 3 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe201
b:56.5
occ:1.00
|
FE
|
F:HEM201
|
0.0
|
56.5
|
1.0
|
ND
|
F:HEM201
|
1.9
|
57.4
|
1.0
|
NC
|
F:HEM201
|
1.9
|
56.1
|
1.0
|
NB
|
F:HEM201
|
1.9
|
55.6
|
1.0
|
NA
|
F:HEM201
|
2.0
|
57.2
|
1.0
|
NE2
|
F:HIS92
|
2.2
|
73.1
|
1.0
|
C1D
|
F:HEM201
|
2.9
|
58.1
|
1.0
|
C4D
|
F:HEM201
|
2.9
|
58.4
|
1.0
|
C1C
|
F:HEM201
|
2.9
|
55.6
|
1.0
|
C4B
|
F:HEM201
|
2.9
|
55.4
|
1.0
|
C1B
|
F:HEM201
|
3.0
|
56.0
|
1.0
|
C4C
|
F:HEM201
|
3.0
|
56.9
|
1.0
|
C1A
|
F:HEM201
|
3.1
|
58.1
|
1.0
|
C4A
|
F:HEM201
|
3.1
|
57.1
|
1.0
|
CD2
|
F:HIS92
|
3.2
|
73.9
|
1.0
|
CE1
|
F:HIS92
|
3.2
|
73.5
|
1.0
|
CHC
|
F:HEM201
|
3.3
|
55.9
|
1.0
|
CHD
|
F:HEM201
|
3.4
|
58.3
|
1.0
|
CHA
|
F:HEM201
|
3.4
|
59.0
|
1.0
|
CHB
|
F:HEM201
|
3.4
|
57.0
|
1.0
|
C2C
|
F:HEM201
|
4.1
|
56.4
|
1.0
|
C2B
|
F:HEM201
|
4.2
|
55.9
|
1.0
|
C3D
|
F:HEM201
|
4.2
|
59.7
|
1.0
|
C2D
|
F:HEM201
|
4.2
|
59.4
|
1.0
|
C3C
|
F:HEM201
|
4.2
|
57.1
|
1.0
|
C3B
|
F:HEM201
|
4.2
|
55.7
|
1.0
|
C3A
|
F:HEM201
|
4.3
|
58.4
|
1.0
|
C2A
|
F:HEM201
|
4.3
|
58.9
|
1.0
|
CG
|
F:HIS92
|
4.3
|
73.3
|
1.0
|
CG2
|
F:VAL67
|
4.3
|
62.5
|
1.0
|
ND1
|
F:HIS92
|
4.4
|
75.0
|
1.0
|
NE2
|
F:HIS63
|
4.5
|
69.5
|
1.0
|
|
Iron binding site 4 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe201
b:68.6
occ:1.00
|
FE
|
G:HEM201
|
0.0
|
68.6
|
1.0
|
ND
|
G:HEM201
|
1.9
|
70.2
|
1.0
|
NB
|
G:HEM201
|
1.9
|
67.3
|
1.0
|
NA
|
G:HEM201
|
1.9
|
69.4
|
1.0
|
NC
|
G:HEM201
|
2.0
|
68.3
|
1.0
|
NE2
|
G:HIS87
|
2.7
|
69.7
|
1.0
|
C1D
|
G:HEM201
|
2.9
|
71.1
|
1.0
|
C1B
|
G:HEM201
|
3.0
|
67.6
|
1.0
|
C4D
|
G:HEM201
|
3.0
|
71.5
|
1.0
|
C4C
|
G:HEM201
|
3.0
|
69.2
|
1.0
|
C4B
|
G:HEM201
|
3.0
|
67.1
|
1.0
|
C4A
|
G:HEM201
|
3.0
|
69.0
|
1.0
|
C1C
|
G:HEM201
|
3.0
|
67.6
|
1.0
|
C1A
|
G:HEM201
|
3.0
|
70.6
|
1.0
|
CE1
|
G:HIS87
|
3.3
|
69.7
|
1.0
|
CHD
|
G:HEM201
|
3.4
|
71.0
|
1.0
|
CHB
|
G:HEM201
|
3.4
|
68.6
|
1.0
|
CHC
|
G:HEM201
|
3.4
|
67.7
|
1.0
|
CHA
|
G:HEM201
|
3.4
|
72.0
|
1.0
|
NE2
|
G:HIS58
|
3.8
|
77.9
|
1.0
|
CD2
|
G:HIS87
|
3.9
|
70.3
|
1.0
|
C3C
|
G:HEM201
|
4.2
|
69.3
|
1.0
|
C2C
|
G:HEM201
|
4.2
|
68.4
|
1.0
|
C2D
|
G:HEM201
|
4.2
|
73.0
|
1.0
|
C3D
|
G:HEM201
|
4.2
|
73.3
|
1.0
|
C2B
|
G:HEM201
|
4.2
|
67.2
|
1.0
|
C3A
|
G:HEM201
|
4.2
|
70.4
|
1.0
|
C2A
|
G:HEM201
|
4.2
|
71.3
|
1.0
|
C3B
|
G:HEM201
|
4.3
|
67.2
|
1.0
|
CE1
|
G:HIS58
|
4.5
|
78.7
|
1.0
|
ND1
|
G:HIS87
|
4.6
|
70.7
|
1.0
|
CG2
|
G:VAL62
|
4.6
|
79.5
|
1.0
|
CG
|
G:HIS87
|
4.9
|
69.4
|
1.0
|
CD1
|
G:LEU91
|
4.9
|
70.5
|
1.0
|
CD2
|
G:HIS58
|
5.0
|
78.3
|
1.0
|
|
Iron binding site 5 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:Fe201
b:51.0
occ:1.00
|
FE
|
J:HEM201
|
0.0
|
51.0
|
1.0
|
NA
|
J:HEM201
|
1.9
|
52.5
|
1.0
|
NC
|
J:HEM201
|
1.9
|
49.9
|
1.0
|
NB
|
J:HEM201
|
2.0
|
49.5
|
1.0
|
ND
|
J:HEM201
|
2.0
|
52.7
|
1.0
|
NE2
|
J:HIS92
|
2.0
|
51.3
|
1.0
|
CE1
|
J:HIS92
|
2.9
|
51.7
|
1.0
|
C4B
|
J:HEM201
|
3.0
|
48.7
|
1.0
|
C1C
|
J:HEM201
|
3.0
|
48.8
|
1.0
|
C4A
|
J:HEM201
|
3.0
|
52.5
|
1.0
|
C1B
|
J:HEM201
|
3.0
|
50.1
|
1.0
|
C1A
|
J:HEM201
|
3.0
|
54.1
|
1.0
|
C4D
|
J:HEM201
|
3.0
|
54.4
|
1.0
|
C4C
|
J:HEM201
|
3.0
|
50.7
|
1.0
|
C1D
|
J:HEM201
|
3.0
|
53.2
|
1.0
|
CD2
|
J:HIS92
|
3.1
|
52.2
|
1.0
|
CHC
|
J:HEM201
|
3.3
|
48.8
|
1.0
|
CHB
|
J:HEM201
|
3.4
|
51.8
|
1.0
|
CHA
|
J:HEM201
|
3.4
|
55.3
|
1.0
|
CHD
|
J:HEM201
|
3.4
|
52.7
|
1.0
|
ND1
|
J:HIS92
|
4.1
|
54.0
|
1.0
|
CG2
|
J:VAL67
|
4.1
|
52.8
|
1.0
|
CG
|
J:HIS92
|
4.2
|
52.3
|
1.0
|
C3A
|
J:HEM201
|
4.2
|
54.5
|
1.0
|
C2A
|
J:HEM201
|
4.2
|
55.4
|
1.0
|
C2C
|
J:HEM201
|
4.2
|
49.2
|
1.0
|
C2B
|
J:HEM201
|
4.2
|
49.5
|
1.0
|
C3C
|
J:HEM201
|
4.2
|
50.3
|
1.0
|
C3B
|
J:HEM201
|
4.3
|
48.8
|
1.0
|
C3D
|
J:HEM201
|
4.3
|
56.0
|
1.0
|
C2D
|
J:HEM201
|
4.3
|
55.2
|
1.0
|
CE1
|
J:HIS63
|
4.3
|
55.1
|
1.0
|
NE2
|
J:HIS63
|
4.5
|
56.3
|
1.0
|
|
Iron binding site 6 out
of 6 in 5x2s
Go back to
Iron Binding Sites List in 5x2s
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 4 Mm Bezafibrate pH 6.5.
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 4 Mm Bezafibrate pH 6.5. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Fe201
b:61.4
occ:1.00
|
FE
|
K:HEM201
|
0.0
|
61.4
|
1.0
|
ND
|
K:HEM201
|
1.9
|
62.5
|
1.0
|
NB
|
K:HEM201
|
1.9
|
60.4
|
1.0
|
NC
|
K:HEM201
|
2.0
|
60.5
|
1.0
|
NA
|
K:HEM201
|
2.0
|
62.6
|
1.0
|
C1D
|
K:HEM201
|
2.9
|
62.8
|
1.0
|
C4B
|
K:HEM201
|
3.0
|
60.1
|
1.0
|
C4D
|
K:HEM201
|
3.0
|
63.8
|
1.0
|
C1B
|
K:HEM201
|
3.0
|
61.1
|
1.0
|
C4C
|
K:HEM201
|
3.0
|
61.0
|
1.0
|
NE2
|
K:HIS87
|
3.0
|
58.9
|
1.0
|
C1C
|
K:HEM201
|
3.0
|
59.8
|
1.0
|
C4A
|
K:HEM201
|
3.0
|
62.6
|
1.0
|
C1A
|
K:HEM201
|
3.0
|
63.8
|
1.0
|
CE1
|
K:HIS87
|
3.3
|
59.1
|
1.0
|
CHD
|
K:HEM201
|
3.3
|
62.5
|
1.0
|
CHC
|
K:HEM201
|
3.4
|
60.2
|
1.0
|
CHB
|
K:HEM201
|
3.4
|
62.3
|
1.0
|
CHA
|
K:HEM201
|
3.4
|
64.7
|
1.0
|
NE2
|
K:HIS58
|
4.1
|
72.8
|
1.0
|
CE1
|
K:HIS58
|
4.2
|
73.1
|
1.0
|
C3C
|
K:HEM201
|
4.2
|
60.7
|
1.0
|
C2D
|
K:HEM201
|
4.2
|
64.4
|
1.0
|
C3D
|
K:HEM201
|
4.2
|
65.1
|
1.0
|
C2C
|
K:HEM201
|
4.2
|
60.1
|
1.0
|
C2B
|
K:HEM201
|
4.2
|
60.8
|
1.0
|
C3B
|
K:HEM201
|
4.2
|
60.5
|
1.0
|
C2A
|
K:HEM201
|
4.3
|
64.8
|
1.0
|
C3A
|
K:HEM201
|
4.3
|
64.1
|
1.0
|
CD2
|
K:HIS87
|
4.3
|
59.4
|
1.0
|
CD1
|
K:LEU91
|
4.4
|
65.7
|
1.0
|
ND1
|
K:HIS87
|
4.6
|
60.7
|
1.0
|
CG2
|
K:VAL62
|
4.7
|
66.7
|
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 11:31:17 2024
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