Iron in PDB 1y5f: T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
Protein crystallography data
The structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set), PDB code: 1y5f
was solved by
J.S.Kavanaugh,
P.H.Rogers,
A.Arnone,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
10.00 /
2.14
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
97.200,
99.300,
65.800,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.5 /
24.5
|
Iron Binding Sites:
The binding sites of Iron atom in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
(pdb code 1y5f). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set), PDB code: 1y5f:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 1y5f
Go back to
Iron Binding Sites List in 1y5f
Iron binding site 1 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe142
b:16.4
occ:1.00
|
FE
|
A:HEM142
|
0.0
|
16.4
|
1.0
|
NA
|
A:HEM142
|
2.0
|
10.3
|
1.0
|
ND
|
A:HEM142
|
2.0
|
13.7
|
1.0
|
NC
|
A:HEM142
|
2.1
|
14.9
|
1.0
|
NB
|
A:HEM142
|
2.1
|
9.9
|
1.0
|
NE2
|
A:HIS87
|
2.2
|
10.6
|
1.0
|
C1A
|
A:HEM142
|
3.0
|
14.5
|
1.0
|
CE1
|
A:HIS87
|
3.0
|
12.1
|
1.0
|
C4D
|
A:HEM142
|
3.1
|
17.9
|
1.0
|
C4A
|
A:HEM142
|
3.1
|
9.7
|
1.0
|
C4B
|
A:HEM142
|
3.1
|
12.6
|
1.0
|
C1B
|
A:HEM142
|
3.1
|
10.8
|
1.0
|
C1C
|
A:HEM142
|
3.1
|
18.0
|
1.0
|
C1D
|
A:HEM142
|
3.1
|
15.7
|
1.0
|
C4C
|
A:HEM142
|
3.1
|
17.9
|
1.0
|
CD2
|
A:HIS87
|
3.3
|
9.5
|
1.0
|
CHA
|
A:HEM142
|
3.4
|
19.4
|
1.0
|
CHC
|
A:HEM142
|
3.5
|
14.7
|
1.0
|
CHB
|
A:HEM142
|
3.5
|
10.2
|
1.0
|
CHD
|
A:HEM142
|
3.5
|
12.5
|
1.0
|
O
|
A:HOH219
|
3.6
|
19.3
|
1.0
|
ND1
|
A:HIS87
|
4.2
|
12.2
|
1.0
|
C2A
|
A:HEM142
|
4.3
|
14.1
|
1.0
|
C3A
|
A:HEM142
|
4.3
|
11.9
|
1.0
|
C3D
|
A:HEM142
|
4.3
|
18.3
|
1.0
|
C2D
|
A:HEM142
|
4.3
|
17.1
|
1.0
|
C2B
|
A:HEM142
|
4.3
|
12.0
|
1.0
|
C2C
|
A:HEM142
|
4.3
|
15.3
|
1.0
|
C3B
|
A:HEM142
|
4.3
|
12.2
|
1.0
|
C3C
|
A:HEM142
|
4.3
|
14.0
|
1.0
|
CG
|
A:HIS87
|
4.4
|
15.1
|
1.0
|
CD1
|
A:LEU91
|
4.5
|
9.7
|
1.0
|
NE2
|
A:HIS58
|
4.6
|
12.4
|
1.0
|
CE1
|
A:HIS58
|
4.7
|
17.3
|
1.0
|
|
Iron binding site 2 out
of 4 in 1y5f
Go back to
Iron Binding Sites List in 1y5f
Iron binding site 2 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe147
b:13.4
occ:1.00
|
FE
|
B:HEM147
|
0.0
|
13.4
|
1.0
|
ND
|
B:HEM147
|
2.0
|
6.9
|
1.0
|
NB
|
B:HEM147
|
2.0
|
5.1
|
1.0
|
NC
|
B:HEM147
|
2.0
|
9.0
|
1.0
|
NA
|
B:HEM147
|
2.0
|
11.5
|
1.0
|
NE2
|
B:HIS92
|
2.2
|
13.6
|
1.0
|
C4B
|
B:HEM147
|
3.0
|
7.6
|
1.0
|
C1D
|
B:HEM147
|
3.0
|
10.8
|
1.0
|
C4D
|
B:HEM147
|
3.1
|
11.9
|
1.0
|
C1A
|
B:HEM147
|
3.1
|
9.3
|
1.0
|
C1C
|
B:HEM147
|
3.1
|
7.3
|
1.0
|
CE1
|
B:HIS92
|
3.1
|
11.0
|
1.0
|
C4C
|
B:HEM147
|
3.1
|
8.7
|
1.0
|
C4A
|
B:HEM147
|
3.1
|
4.0
|
1.0
|
C1B
|
B:HEM147
|
3.1
|
6.0
|
1.0
|
CD2
|
B:HIS92
|
3.4
|
16.2
|
1.0
|
CHC
|
B:HEM147
|
3.4
|
8.4
|
1.0
|
CHA
|
B:HEM147
|
3.4
|
9.6
|
1.0
|
CHD
|
B:HEM147
|
3.4
|
9.9
|
1.0
|
CHB
|
B:HEM147
|
3.5
|
8.9
|
1.0
|
CG2
|
B:VAL67
|
4.1
|
6.6
|
1.0
|
NE2
|
B:HIS63
|
4.2
|
16.4
|
1.0
|
C3B
|
B:HEM147
|
4.2
|
3.8
|
1.0
|
ND1
|
B:HIS92
|
4.3
|
15.7
|
1.0
|
C2D
|
B:HEM147
|
4.3
|
11.6
|
1.0
|
C2B
|
B:HEM147
|
4.3
|
3.6
|
1.0
|
C3D
|
B:HEM147
|
4.3
|
12.9
|
1.0
|
C2A
|
B:HEM147
|
4.3
|
10.2
|
1.0
|
C2C
|
B:HEM147
|
4.3
|
7.7
|
1.0
|
C3A
|
B:HEM147
|
4.3
|
10.2
|
1.0
|
C3C
|
B:HEM147
|
4.3
|
8.8
|
1.0
|
CG
|
B:HIS92
|
4.4
|
13.9
|
1.0
|
CE1
|
B:HIS63
|
4.8
|
21.8
|
1.0
|
|
Iron binding site 3 out
of 4 in 1y5f
Go back to
Iron Binding Sites List in 1y5f
Iron binding site 3 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe142
b:16.6
occ:1.00
|
FE
|
C:HEM142
|
0.0
|
16.6
|
1.0
|
ND
|
C:HEM142
|
2.0
|
8.0
|
1.0
|
NA
|
C:HEM142
|
2.0
|
11.7
|
1.0
|
NC
|
C:HEM142
|
2.1
|
10.8
|
1.0
|
NB
|
C:HEM142
|
2.1
|
15.9
|
1.0
|
NE2
|
C:HIS87
|
2.2
|
10.3
|
1.0
|
CE1
|
C:HIS87
|
2.9
|
13.4
|
1.0
|
C1A
|
C:HEM142
|
3.1
|
15.1
|
1.0
|
C4D
|
C:HEM142
|
3.1
|
11.0
|
1.0
|
C1D
|
C:HEM142
|
3.1
|
9.3
|
1.0
|
C4C
|
C:HEM142
|
3.1
|
10.4
|
1.0
|
C1B
|
C:HEM142
|
3.1
|
13.5
|
1.0
|
C4A
|
C:HEM142
|
3.1
|
13.8
|
1.0
|
C1C
|
C:HEM142
|
3.1
|
11.9
|
1.0
|
C4B
|
C:HEM142
|
3.1
|
17.3
|
1.0
|
CD2
|
C:HIS87
|
3.4
|
7.6
|
1.0
|
CHA
|
C:HEM142
|
3.4
|
12.8
|
1.0
|
CHD
|
C:HEM142
|
3.5
|
7.7
|
1.0
|
CHC
|
C:HEM142
|
3.5
|
14.9
|
1.0
|
CHB
|
C:HEM142
|
3.5
|
14.5
|
1.0
|
O
|
C:HOH256
|
3.8
|
15.3
|
1.0
|
ND1
|
C:HIS87
|
4.1
|
12.3
|
1.0
|
C3D
|
C:HEM142
|
4.3
|
11.1
|
1.0
|
C2A
|
C:HEM142
|
4.3
|
15.5
|
1.0
|
C2D
|
C:HEM142
|
4.3
|
10.9
|
1.0
|
C3B
|
C:HEM142
|
4.3
|
18.2
|
1.0
|
C2B
|
C:HEM142
|
4.3
|
14.9
|
1.0
|
C3A
|
C:HEM142
|
4.3
|
16.7
|
1.0
|
C2C
|
C:HEM142
|
4.3
|
11.5
|
1.0
|
C3C
|
C:HEM142
|
4.3
|
9.9
|
1.0
|
CG
|
C:HIS87
|
4.4
|
11.6
|
1.0
|
CD1
|
C:LEU91
|
4.5
|
11.5
|
1.0
|
NE2
|
C:HIS58
|
4.7
|
11.8
|
1.0
|
CE1
|
C:HIS58
|
4.7
|
15.9
|
1.0
|
|
Iron binding site 4 out
of 4 in 1y5f
Go back to
Iron Binding Sites List in 1y5f
Iron binding site 4 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set)
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAL96A Deoxy Low-Salt (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe147
b:21.6
occ:1.00
|
FE
|
D:HEM147
|
0.0
|
21.6
|
1.0
|
NB
|
D:HEM147
|
2.0
|
16.3
|
1.0
|
ND
|
D:HEM147
|
2.0
|
20.1
|
1.0
|
NA
|
D:HEM147
|
2.0
|
22.6
|
1.0
|
NC
|
D:HEM147
|
2.0
|
17.2
|
1.0
|
NE2
|
D:HIS92
|
2.2
|
22.4
|
1.0
|
C1B
|
D:HEM147
|
3.0
|
19.1
|
1.0
|
C4A
|
D:HEM147
|
3.1
|
19.4
|
1.0
|
C4D
|
D:HEM147
|
3.1
|
24.8
|
1.0
|
C4B
|
D:HEM147
|
3.1
|
18.6
|
1.0
|
C1D
|
D:HEM147
|
3.1
|
22.9
|
1.0
|
CE1
|
D:HIS92
|
3.1
|
24.7
|
1.0
|
C1C
|
D:HEM147
|
3.1
|
15.8
|
1.0
|
C1A
|
D:HEM147
|
3.1
|
21.0
|
1.0
|
C4C
|
D:HEM147
|
3.1
|
17.7
|
1.0
|
CD2
|
D:HIS92
|
3.4
|
22.2
|
1.0
|
CHC
|
D:HEM147
|
3.4
|
18.1
|
1.0
|
CHB
|
D:HEM147
|
3.4
|
19.5
|
1.0
|
CHA
|
D:HEM147
|
3.4
|
19.3
|
1.0
|
CHD
|
D:HEM147
|
3.5
|
18.9
|
1.0
|
CG2
|
D:VAL67
|
4.0
|
17.3
|
1.0
|
ND1
|
D:HIS92
|
4.3
|
20.0
|
1.0
|
C2B
|
D:HEM147
|
4.3
|
18.3
|
1.0
|
C3B
|
D:HEM147
|
4.3
|
17.0
|
1.0
|
C3D
|
D:HEM147
|
4.3
|
29.7
|
1.0
|
C2D
|
D:HEM147
|
4.3
|
23.5
|
1.0
|
C3A
|
D:HEM147
|
4.3
|
18.7
|
1.0
|
C2A
|
D:HEM147
|
4.3
|
22.8
|
1.0
|
NE2
|
D:HIS63
|
4.3
|
25.7
|
1.0
|
C2C
|
D:HEM147
|
4.3
|
15.0
|
1.0
|
C3C
|
D:HEM147
|
4.3
|
16.2
|
1.0
|
CG
|
D:HIS92
|
4.4
|
22.4
|
1.0
|
CE1
|
D:HIS63
|
4.5
|
24.1
|
1.0
|
|
Reference:
J.S.Kavanaugh,
P.H.Rogers,
A.Arnone.
Crystallographic Evidence For A New Ensemble of Ligand-Induced Allosteric Transitions in Hemoglobin: the T-to-T(High) Quaternary Transitions. Biochemistry V. 44 6101 2005.
ISSN: ISSN 0006-2960
PubMed: 15835899
DOI: 10.1021/BI047813A
Page generated: Sat Aug 3 17:18:51 2024
|