Iron in PDB 1nej: Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
Protein crystallography data
The structure of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure, PDB code: 1nej
was solved by
L.N.Patskovska,
Y.V.Patskovsky,
S.C.Almo,
R.E.Hirsch,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
8.00 /
2.10
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
58.000,
58.530,
171.840,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23.5 /
26.8
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
(pdb code 1nej). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure, PDB code: 1nej:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 1nej
Go back to
Iron Binding Sites List in 1nej
Iron binding site 1 out
of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe142
b:49.7
occ:1.00
|
FE
|
A:HEM142
|
0.0
|
49.7
|
1.0
|
C
|
A:CMO1143
|
1.8
|
48.2
|
1.0
|
NB
|
A:HEM142
|
1.9
|
24.2
|
1.0
|
NC
|
A:HEM142
|
1.9
|
31.2
|
1.0
|
NA
|
A:HEM142
|
1.9
|
34.0
|
1.0
|
ND
|
A:HEM142
|
1.9
|
37.2
|
1.0
|
NE2
|
A:HIS87
|
2.3
|
49.2
|
1.0
|
O
|
A:CMO1143
|
2.9
|
55.1
|
1.0
|
C1B
|
A:HEM142
|
2.9
|
30.1
|
1.0
|
C4B
|
A:HEM142
|
3.0
|
21.5
|
1.0
|
C4A
|
A:HEM142
|
3.0
|
35.0
|
1.0
|
C4C
|
A:HEM142
|
3.0
|
22.4
|
1.0
|
C1D
|
A:HEM142
|
3.0
|
36.6
|
1.0
|
C1C
|
A:HEM142
|
3.0
|
31.1
|
1.0
|
C1A
|
A:HEM142
|
3.0
|
35.8
|
1.0
|
C4D
|
A:HEM142
|
3.0
|
37.0
|
1.0
|
CE1
|
A:HIS87
|
3.2
|
53.8
|
1.0
|
CD2
|
A:HIS87
|
3.2
|
50.3
|
1.0
|
CHB
|
A:HEM142
|
3.3
|
31.3
|
1.0
|
CHD
|
A:HEM142
|
3.3
|
28.0
|
1.0
|
CHC
|
A:HEM142
|
3.4
|
18.3
|
1.0
|
CHA
|
A:HEM142
|
3.4
|
34.9
|
1.0
|
C3B
|
A:HEM142
|
4.2
|
28.9
|
1.0
|
C2B
|
A:HEM142
|
4.2
|
28.6
|
1.0
|
C3A
|
A:HEM142
|
4.2
|
33.7
|
1.0
|
C2A
|
A:HEM142
|
4.2
|
41.2
|
1.0
|
C3C
|
A:HEM142
|
4.2
|
19.6
|
1.0
|
C2C
|
A:HEM142
|
4.2
|
23.0
|
1.0
|
C2D
|
A:HEM142
|
4.2
|
31.2
|
1.0
|
C3D
|
A:HEM142
|
4.3
|
31.1
|
1.0
|
CG
|
A:HIS87
|
4.3
|
52.1
|
1.0
|
ND1
|
A:HIS87
|
4.3
|
56.0
|
1.0
|
NE2
|
A:HIS58
|
4.7
|
49.1
|
1.0
|
CG2
|
A:VAL62
|
5.0
|
32.4
|
1.0
|
|
Iron binding site 2 out
of 4 in 1nej
Go back to
Iron Binding Sites List in 1nej
Iron binding site 2 out
of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe147
b:61.0
occ:1.00
|
FE
|
B:HEM147
|
0.0
|
61.0
|
1.0
|
C
|
B:CMO2148
|
1.8
|
58.3
|
1.0
|
NC
|
B:HEM147
|
1.9
|
42.3
|
1.0
|
ND
|
B:HEM147
|
1.9
|
62.4
|
1.0
|
NB
|
B:HEM147
|
2.0
|
63.0
|
1.0
|
NA
|
B:HEM147
|
2.0
|
63.8
|
1.0
|
NE2
|
B:HIS92
|
2.2
|
59.2
|
1.0
|
O
|
B:CMO2148
|
2.9
|
56.1
|
1.0
|
C4C
|
B:HEM147
|
3.0
|
42.2
|
1.0
|
C1D
|
B:HEM147
|
3.0
|
57.7
|
1.0
|
C1C
|
B:HEM147
|
3.0
|
43.7
|
1.0
|
C4A
|
B:HEM147
|
3.0
|
67.4
|
1.0
|
C4B
|
B:HEM147
|
3.0
|
61.2
|
1.0
|
C1B
|
B:HEM147
|
3.0
|
65.0
|
1.0
|
C1A
|
B:HEM147
|
3.0
|
65.9
|
1.0
|
C4D
|
B:HEM147
|
3.0
|
69.0
|
1.0
|
CD2
|
B:HIS92
|
3.0
|
65.1
|
1.0
|
CE1
|
B:HIS92
|
3.1
|
67.2
|
1.0
|
CHD
|
B:HEM147
|
3.3
|
46.9
|
1.0
|
CHC
|
B:HEM147
|
3.4
|
51.0
|
1.0
|
CHB
|
B:HEM147
|
3.4
|
67.9
|
1.0
|
CHA
|
B:HEM147
|
3.4
|
65.4
|
1.0
|
CG
|
B:HIS92
|
4.2
|
70.6
|
1.0
|
ND1
|
B:HIS92
|
4.2
|
70.5
|
1.0
|
C2C
|
B:HEM147
|
4.2
|
39.0
|
1.0
|
C3C
|
B:HEM147
|
4.2
|
35.4
|
1.0
|
C2D
|
B:HEM147
|
4.2
|
66.7
|
1.0
|
C2A
|
B:HEM147
|
4.2
|
63.2
|
1.0
|
C2B
|
B:HEM147
|
4.2
|
62.8
|
1.0
|
C3A
|
B:HEM147
|
4.2
|
69.2
|
1.0
|
C3B
|
B:HEM147
|
4.3
|
58.5
|
1.0
|
C3D
|
B:HEM147
|
4.3
|
76.5
|
1.0
|
NE2
|
B:HIS63
|
4.3
|
69.9
|
1.0
|
|
Iron binding site 3 out
of 4 in 1nej
Go back to
Iron Binding Sites List in 1nej
Iron binding site 3 out
of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe142
b:43.1
occ:1.00
|
FE
|
C:HEM142
|
0.0
|
43.1
|
1.0
|
C
|
C:CMO3143
|
1.8
|
40.2
|
1.0
|
NB
|
C:HEM142
|
1.9
|
11.8
|
1.0
|
NA
|
C:HEM142
|
1.9
|
19.2
|
1.0
|
ND
|
C:HEM142
|
1.9
|
8.2
|
1.0
|
NC
|
C:HEM142
|
1.9
|
22.2
|
1.0
|
NE2
|
C:HIS87
|
2.3
|
40.0
|
1.0
|
O
|
C:CMO3143
|
2.9
|
46.4
|
1.0
|
C1D
|
C:HEM142
|
2.9
|
14.4
|
1.0
|
C4A
|
C:HEM142
|
2.9
|
25.2
|
1.0
|
C1B
|
C:HEM142
|
3.0
|
18.3
|
1.0
|
C4C
|
C:HEM142
|
3.0
|
20.6
|
1.0
|
C1A
|
C:HEM142
|
3.0
|
7.5
|
1.0
|
C4B
|
C:HEM142
|
3.0
|
9.7
|
1.0
|
C1C
|
C:HEM142
|
3.0
|
5.4
|
1.0
|
C4D
|
C:HEM142
|
3.0
|
13.9
|
1.0
|
CD2
|
C:HIS87
|
3.3
|
39.9
|
1.0
|
CE1
|
C:HIS87
|
3.3
|
45.1
|
1.0
|
CHB
|
C:HEM142
|
3.3
|
30.0
|
1.0
|
CHD
|
C:HEM142
|
3.3
|
20.6
|
1.0
|
CHA
|
C:HEM142
|
3.4
|
10.7
|
1.0
|
CHC
|
C:HEM142
|
3.4
|
2.0
|
1.0
|
C2D
|
C:HEM142
|
4.2
|
12.5
|
1.0
|
C3C
|
C:HEM142
|
4.2
|
5.2
|
1.0
|
C2B
|
C:HEM142
|
4.2
|
9.8
|
1.0
|
C3B
|
C:HEM142
|
4.2
|
8.5
|
1.0
|
C3A
|
C:HEM142
|
4.2
|
11.6
|
1.0
|
C2C
|
C:HEM142
|
4.2
|
10.7
|
1.0
|
C2A
|
C:HEM142
|
4.2
|
21.0
|
1.0
|
C3D
|
C:HEM142
|
4.2
|
9.0
|
1.0
|
CG
|
C:HIS87
|
4.3
|
48.7
|
1.0
|
ND1
|
C:HIS87
|
4.4
|
49.3
|
1.0
|
NE2
|
C:HIS58
|
4.7
|
72.4
|
1.0
|
CG2
|
C:VAL62
|
4.8
|
45.3
|
1.0
|
|
Iron binding site 4 out
of 4 in 1nej
Go back to
Iron Binding Sites List in 1nej
Iron binding site 4 out
of 4 in the Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits the R2 Quaternary State at Neutral pH in the Presence of Polyethylene Glycol: the 2.1 Angstrom Resolution Crystal Structure within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe147
b:60.6
occ:1.00
|
FE
|
D:HEM147
|
0.0
|
60.6
|
1.0
|
C
|
D:CMO4148
|
1.8
|
59.2
|
1.0
|
NC
|
D:HEM147
|
1.9
|
55.4
|
1.0
|
NB
|
D:HEM147
|
1.9
|
57.2
|
1.0
|
ND
|
D:HEM147
|
2.0
|
65.0
|
1.0
|
NA
|
D:HEM147
|
2.0
|
64.8
|
1.0
|
NE2
|
D:HIS92
|
2.1
|
47.3
|
1.0
|
O
|
D:CMO4148
|
2.9
|
61.4
|
1.0
|
C4C
|
D:HEM147
|
2.9
|
60.4
|
1.0
|
C1C
|
D:HEM147
|
3.0
|
54.0
|
1.0
|
C1D
|
D:HEM147
|
3.0
|
66.4
|
1.0
|
CE1
|
D:HIS92
|
3.0
|
42.7
|
1.0
|
C4B
|
D:HEM147
|
3.0
|
56.6
|
1.0
|
C1B
|
D:HEM147
|
3.0
|
57.7
|
1.0
|
C4A
|
D:HEM147
|
3.0
|
68.6
|
1.0
|
C4D
|
D:HEM147
|
3.1
|
67.7
|
1.0
|
C1A
|
D:HEM147
|
3.1
|
66.4
|
1.0
|
CD2
|
D:HIS92
|
3.1
|
38.2
|
1.0
|
CHD
|
D:HEM147
|
3.3
|
65.3
|
1.0
|
CHC
|
D:HEM147
|
3.4
|
51.0
|
1.0
|
CHB
|
D:HEM147
|
3.4
|
64.0
|
1.0
|
CHA
|
D:HEM147
|
3.5
|
67.6
|
1.0
|
ND1
|
D:HIS92
|
4.1
|
41.2
|
1.0
|
CG
|
D:HIS92
|
4.1
|
42.2
|
1.0
|
C3C
|
D:HEM147
|
4.2
|
52.3
|
1.0
|
C2C
|
D:HEM147
|
4.2
|
54.6
|
1.0
|
C3B
|
D:HEM147
|
4.2
|
56.9
|
1.0
|
C2D
|
D:HEM147
|
4.2
|
69.0
|
1.0
|
C2B
|
D:HEM147
|
4.2
|
56.9
|
1.0
|
C3A
|
D:HEM147
|
4.3
|
66.1
|
1.0
|
C3D
|
D:HEM147
|
4.3
|
69.3
|
1.0
|
C2A
|
D:HEM147
|
4.3
|
65.7
|
1.0
|
NE2
|
D:HIS63
|
4.7
|
81.3
|
1.0
|
|
Reference:
L.N.Patskovska,
Y.V.Patskovsky,
S.C.Almo,
R.E.Hirsch.
Cohbc and Cohbs Crystallize in the R2 Quaternary State at Neutral pH in the Presence of Peg 4000. Acta Crystallogr.,Sect.D V. 61 566 2005.
ISSN: ISSN 0907-4449
PubMed: 15858266
DOI: 10.1107/S0907444905004622
Page generated: Sat Aug 3 11:30:10 2024
|