Iron 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:
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 7.2.
(pdb code 5x2t). 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 7.2., PDB code: 5x2t:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:63.1
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
63.1
|
1.0
|
NA
|
B:HEM201
|
1.9
|
63.6
|
1.0
|
ND
|
B:HEM201
|
1.9
|
64.5
|
1.0
|
NC
|
B:HEM201
|
2.0
|
63.1
|
1.0
|
NB
|
B:HEM201
|
2.0
|
61.9
|
1.0
|
NE2
|
B:HIS92
|
2.1
|
59.4
|
1.0
|
C4D
|
B:HEM201
|
3.0
|
65.5
|
1.0
|
C1D
|
B:HEM201
|
3.0
|
65.5
|
1.0
|
C1A
|
B:HEM201
|
3.0
|
64.5
|
1.0
|
C4A
|
B:HEM201
|
3.0
|
63.3
|
1.0
|
C4C
|
B:HEM201
|
3.0
|
64.2
|
1.0
|
C1B
|
B:HEM201
|
3.0
|
62.1
|
1.0
|
C4B
|
B:HEM201
|
3.0
|
61.8
|
1.0
|
C1C
|
B:HEM201
|
3.0
|
62.5
|
1.0
|
CD2
|
B:HIS92
|
3.1
|
60.3
|
1.0
|
CE1
|
B:HIS92
|
3.2
|
59.2
|
1.0
|
CHA
|
B:HEM201
|
3.3
|
65.7
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
65.8
|
1.0
|
CHC
|
B:HEM201
|
3.4
|
62.5
|
1.0
|
CHB
|
B:HEM201
|
3.4
|
63.0
|
1.0
|
C2A
|
B:HEM201
|
4.2
|
65.2
|
1.0
|
C3A
|
B:HEM201
|
4.2
|
64.5
|
1.0
|
C2C
|
B:HEM201
|
4.2
|
63.6
|
1.0
|
CG
|
B:HIS92
|
4.2
|
58.8
|
1.0
|
C3C
|
B:HEM201
|
4.2
|
64.6
|
1.0
|
C2D
|
B:HEM201
|
4.2
|
67.1
|
1.0
|
C3D
|
B:HEM201
|
4.3
|
67.1
|
1.0
|
C2B
|
B:HEM201
|
4.3
|
61.8
|
1.0
|
ND1
|
B:HIS92
|
4.3
|
60.2
|
1.0
|
C3B
|
B:HEM201
|
4.3
|
61.8
|
1.0
|
CE1
|
B:HIS63
|
4.6
|
68.8
|
1.0
|
CG2
|
B:VAL67
|
4.6
|
56.6
|
1.0
|
|
Iron binding site 2 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:62.5
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
62.5
|
1.0
|
NA
|
C:HEM201
|
1.9
|
63.2
|
1.0
|
ND
|
C:HEM201
|
1.9
|
63.2
|
1.0
|
NB
|
C:HEM201
|
2.0
|
61.8
|
1.0
|
NC
|
C:HEM201
|
2.0
|
62.2
|
1.0
|
NE2
|
C:HIS87
|
2.2
|
66.1
|
1.0
|
C4D
|
C:HEM201
|
3.0
|
64.0
|
1.0
|
C1D
|
C:HEM201
|
3.0
|
63.7
|
1.0
|
C4B
|
C:HEM201
|
3.0
|
61.8
|
1.0
|
C1B
|
C:HEM201
|
3.0
|
62.3
|
1.0
|
C1C
|
C:HEM201
|
3.0
|
61.7
|
1.0
|
C1A
|
C:HEM201
|
3.0
|
63.8
|
1.0
|
C4A
|
C:HEM201
|
3.0
|
63.1
|
1.0
|
C4C
|
C:HEM201
|
3.0
|
62.7
|
1.0
|
CE1
|
C:HIS87
|
3.1
|
66.0
|
1.0
|
CD2
|
C:HIS87
|
3.1
|
66.5
|
1.0
|
CHC
|
C:HEM201
|
3.4
|
62.2
|
1.0
|
CHB
|
C:HEM201
|
3.4
|
63.1
|
1.0
|
CHA
|
C:HEM201
|
3.4
|
64.6
|
1.0
|
CHD
|
C:HEM201
|
3.4
|
63.9
|
1.0
|
NE2
|
C:HIS58
|
4.2
|
78.3
|
1.0
|
CE1
|
C:HIS58
|
4.2
|
77.8
|
1.0
|
C3D
|
C:HEM201
|
4.2
|
65.0
|
1.0
|
C2C
|
C:HEM201
|
4.2
|
62.3
|
1.0
|
C2B
|
C:HEM201
|
4.2
|
62.2
|
1.0
|
C2D
|
C:HEM201
|
4.2
|
64.7
|
1.0
|
C2A
|
C:HEM201
|
4.2
|
64.5
|
1.0
|
C3B
|
C:HEM201
|
4.2
|
62.1
|
1.0
|
C3C
|
C:HEM201
|
4.3
|
62.8
|
1.0
|
C3A
|
C:HEM201
|
4.3
|
64.1
|
1.0
|
CG
|
C:HIS87
|
4.3
|
65.3
|
1.0
|
ND1
|
C:HIS87
|
4.3
|
67.2
|
1.0
|
CG2
|
C:VAL62
|
4.7
|
74.1
|
1.0
|
|
Iron binding site 3 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe201
b:48.6
occ:1.00
|
FE
|
F:HEM201
|
0.0
|
48.6
|
1.0
|
NB
|
F:HEM201
|
1.9
|
47.7
|
1.0
|
ND
|
F:HEM201
|
1.9
|
49.4
|
1.0
|
NC
|
F:HEM201
|
1.9
|
48.3
|
1.0
|
NA
|
F:HEM201
|
2.0
|
49.2
|
1.0
|
NE2
|
F:HIS92
|
2.1
|
62.0
|
1.0
|
C4B
|
F:HEM201
|
2.9
|
47.7
|
1.0
|
C1D
|
F:HEM201
|
2.9
|
50.1
|
1.0
|
C4D
|
F:HEM201
|
2.9
|
50.4
|
1.0
|
C1B
|
F:HEM201
|
2.9
|
48.1
|
1.0
|
C1C
|
F:HEM201
|
3.0
|
47.9
|
1.0
|
C4C
|
F:HEM201
|
3.0
|
48.9
|
1.0
|
C4A
|
F:HEM201
|
3.0
|
49.1
|
1.0
|
CE1
|
F:HIS92
|
3.1
|
62.4
|
1.0
|
C1A
|
F:HEM201
|
3.1
|
50.1
|
1.0
|
CD2
|
F:HIS92
|
3.2
|
63.0
|
1.0
|
CHC
|
F:HEM201
|
3.3
|
48.2
|
1.0
|
CHD
|
F:HEM201
|
3.4
|
50.3
|
1.0
|
CHB
|
F:HEM201
|
3.4
|
49.0
|
1.0
|
CHA
|
F:HEM201
|
3.4
|
51.0
|
1.0
|
C3B
|
F:HEM201
|
4.2
|
48.0
|
1.0
|
C2C
|
F:HEM201
|
4.2
|
48.6
|
1.0
|
C2B
|
F:HEM201
|
4.2
|
48.0
|
1.0
|
C2D
|
F:HEM201
|
4.2
|
51.4
|
1.0
|
C3D
|
F:HEM201
|
4.2
|
51.6
|
1.0
|
C3C
|
F:HEM201
|
4.2
|
49.3
|
1.0
|
ND1
|
F:HIS92
|
4.2
|
64.3
|
1.0
|
CE1
|
F:HIS63
|
4.3
|
72.0
|
1.0
|
CG
|
F:HIS92
|
4.3
|
62.8
|
1.0
|
C3A
|
F:HEM201
|
4.3
|
50.4
|
1.0
|
C2A
|
F:HEM201
|
4.3
|
50.9
|
1.0
|
CG2
|
F:VAL67
|
4.4
|
54.3
|
1.0
|
|
Iron binding site 4 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe201
b:62.9
occ:1.00
|
FE
|
G:HEM201
|
0.0
|
62.9
|
1.0
|
NA
|
G:HEM201
|
1.9
|
63.5
|
1.0
|
ND
|
G:HEM201
|
1.9
|
63.9
|
1.0
|
NC
|
G:HEM201
|
1.9
|
62.6
|
1.0
|
NB
|
G:HEM201
|
2.0
|
62.0
|
1.0
|
NE2
|
G:HIS87
|
2.6
|
61.4
|
1.0
|
C1D
|
G:HEM201
|
3.0
|
64.7
|
1.0
|
C4A
|
G:HEM201
|
3.0
|
63.3
|
1.0
|
C4C
|
G:HEM201
|
3.0
|
63.4
|
1.0
|
C4D
|
G:HEM201
|
3.0
|
64.9
|
1.0
|
C1C
|
G:HEM201
|
3.0
|
62.2
|
1.0
|
C4B
|
G:HEM201
|
3.0
|
61.9
|
1.0
|
C1B
|
G:HEM201
|
3.0
|
62.3
|
1.0
|
C1A
|
G:HEM201
|
3.0
|
64.3
|
1.0
|
CE1
|
G:HIS87
|
3.2
|
61.3
|
1.0
|
CHB
|
G:HEM201
|
3.4
|
63.2
|
1.0
|
CHD
|
G:HEM201
|
3.4
|
64.8
|
1.0
|
CHC
|
G:HEM201
|
3.4
|
62.5
|
1.0
|
CHA
|
G:HEM201
|
3.4
|
65.3
|
1.0
|
CD2
|
G:HIS87
|
3.8
|
62.3
|
1.0
|
NE2
|
G:HIS58
|
3.9
|
62.6
|
1.0
|
CE1
|
G:HIS58
|
4.1
|
62.5
|
1.0
|
C2C
|
G:HEM201
|
4.2
|
62.9
|
1.0
|
C3A
|
G:HEM201
|
4.2
|
64.4
|
1.0
|
C3C
|
G:HEM201
|
4.2
|
63.6
|
1.0
|
C2A
|
G:HEM201
|
4.2
|
65.0
|
1.0
|
C2D
|
G:HEM201
|
4.2
|
66.1
|
1.0
|
C3D
|
G:HEM201
|
4.2
|
66.3
|
1.0
|
C2B
|
G:HEM201
|
4.3
|
62.2
|
1.0
|
C3B
|
G:HEM201
|
4.3
|
62.2
|
1.0
|
ND1
|
G:HIS87
|
4.5
|
62.5
|
1.0
|
CG2
|
G:VAL62
|
4.6
|
69.0
|
1.0
|
CG
|
G:HIS87
|
4.8
|
61.0
|
1.0
|
CD2
|
G:LEU91
|
4.8
|
76.8
|
1.0
|
|
Iron binding site 5 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:Fe201
b:60.8
occ:1.00
|
FE
|
J:HEM201
|
0.0
|
60.8
|
1.0
|
NC
|
J:HEM201
|
1.9
|
60.1
|
1.0
|
ND
|
J:HEM201
|
1.9
|
61.9
|
1.0
|
NA
|
J:HEM201
|
1.9
|
61.9
|
1.0
|
NB
|
J:HEM201
|
1.9
|
59.8
|
1.0
|
NE2
|
J:HIS92
|
2.1
|
70.5
|
1.0
|
C4D
|
J:HEM201
|
2.9
|
63.0
|
1.0
|
C1C
|
J:HEM201
|
3.0
|
59.4
|
1.0
|
C4B
|
J:HEM201
|
3.0
|
59.5
|
1.0
|
C1D
|
J:HEM201
|
3.0
|
62.3
|
1.0
|
C1B
|
J:HEM201
|
3.0
|
60.4
|
1.0
|
CE1
|
J:HIS92
|
3.0
|
70.4
|
1.0
|
C4C
|
J:HEM201
|
3.0
|
60.7
|
1.0
|
C4A
|
J:HEM201
|
3.0
|
61.9
|
1.0
|
C1A
|
J:HEM201
|
3.0
|
62.9
|
1.0
|
CD2
|
J:HIS92
|
3.1
|
71.2
|
1.0
|
CHC
|
J:HEM201
|
3.3
|
59.7
|
1.0
|
CHA
|
J:HEM201
|
3.4
|
63.8
|
1.0
|
CHB
|
J:HEM201
|
3.4
|
61.6
|
1.0
|
CHD
|
J:HEM201
|
3.4
|
62.2
|
1.0
|
ND1
|
J:HIS92
|
4.2
|
71.7
|
1.0
|
CG2
|
J:VAL67
|
4.2
|
56.0
|
1.0
|
C2C
|
J:HEM201
|
4.2
|
59.9
|
1.0
|
CG
|
J:HIS92
|
4.2
|
70.2
|
1.0
|
C3D
|
J:HEM201
|
4.2
|
64.3
|
1.0
|
C3C
|
J:HEM201
|
4.2
|
60.6
|
1.0
|
C2B
|
J:HEM201
|
4.2
|
60.1
|
1.0
|
C2D
|
J:HEM201
|
4.2
|
63.7
|
1.0
|
C3A
|
J:HEM201
|
4.2
|
63.4
|
1.0
|
C2A
|
J:HEM201
|
4.3
|
64.0
|
1.0
|
C3B
|
J:HEM201
|
4.3
|
59.7
|
1.0
|
CE1
|
J:HIS63
|
4.3
|
64.2
|
1.0
|
NE2
|
J:HIS63
|
4.6
|
65.1
|
1.0
|
|
Iron binding site 6 out
of 6 in 5x2t
Go back to
Iron Binding Sites List in 5x2t
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 7.2.
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 7.2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Fe201
b:70.7
occ:1.00
|
FE
|
K:HEM201
|
0.0
|
70.7
|
1.0
|
NA
|
K:HEM201
|
1.9
|
71.6
|
1.0
|
NC
|
K:HEM201
|
1.9
|
70.0
|
1.0
|
NB
|
K:HEM201
|
2.0
|
69.4
|
1.0
|
ND
|
K:HEM201
|
2.0
|
72.0
|
1.0
|
CE1
|
K:HIS87
|
2.9
|
66.7
|
1.0
|
C4B
|
K:HEM201
|
3.0
|
69.1
|
1.0
|
C1B
|
K:HEM201
|
3.0
|
69.9
|
1.0
|
C4D
|
K:HEM201
|
3.0
|
73.4
|
1.0
|
C1D
|
K:HEM201
|
3.0
|
72.6
|
1.0
|
C4A
|
K:HEM201
|
3.0
|
71.3
|
1.0
|
C1A
|
K:HEM201
|
3.0
|
72.8
|
1.0
|
C1C
|
K:HEM201
|
3.0
|
69.2
|
1.0
|
C4C
|
K:HEM201
|
3.0
|
70.7
|
1.0
|
NE2
|
K:HIS87
|
3.2
|
67.4
|
1.0
|
CHC
|
K:HEM201
|
3.4
|
69.5
|
1.0
|
CHB
|
K:HEM201
|
3.4
|
70.9
|
1.0
|
CHA
|
K:HEM201
|
3.4
|
74.0
|
1.0
|
CHD
|
K:HEM201
|
3.4
|
72.4
|
1.0
|
ND1
|
K:HIS87
|
4.1
|
67.7
|
1.0
|
C2A
|
K:HEM201
|
4.2
|
73.6
|
1.0
|
C3A
|
K:HEM201
|
4.2
|
72.7
|
1.0
|
C2C
|
K:HEM201
|
4.2
|
69.7
|
1.0
|
C2B
|
K:HEM201
|
4.2
|
69.4
|
1.0
|
NE2
|
K:HIS58
|
4.2
|
75.5
|
1.0
|
C3C
|
K:HEM201
|
4.2
|
70.5
|
1.0
|
C3B
|
K:HEM201
|
4.2
|
69.2
|
1.0
|
C3D
|
K:HEM201
|
4.3
|
74.9
|
1.0
|
C2D
|
K:HEM201
|
4.3
|
74.4
|
1.0
|
CD2
|
K:HIS87
|
4.5
|
68.2
|
1.0
|
CE1
|
K:HIS58
|
4.5
|
75.8
|
1.0
|
CG2
|
K:VAL62
|
4.6
|
73.3
|
1.0
|
CD1
|
K:LEU91
|
4.7
|
68.4
|
1.0
|
CG
|
K:HIS87
|
5.0
|
66.6
|
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 11:31:16 2024
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