Iron in PDB 1ydz: T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set)
Protein crystallography data
The structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set), PDB code: 1ydz
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 /
3.30
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
95.600,
98.600,
67.100,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
12.8 /
30.8
|
Iron Binding Sites:
The binding sites of Iron atom in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set)
(pdb code 1ydz). 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: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set), PDB code: 1ydz:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 1ydz
Go back to
Iron Binding Sites List in 1ydz
Iron binding site 1 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (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: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe142
b:22.0
occ:1.00
|
FE
|
A:HEM142
|
0.0
|
22.0
|
1.0
|
O1
|
A:OXY150
|
1.8
|
24.0
|
1.0
|
NA
|
A:HEM142
|
2.0
|
22.4
|
1.0
|
NB
|
A:HEM142
|
2.0
|
20.5
|
1.0
|
ND
|
A:HEM142
|
2.0
|
23.2
|
1.0
|
NC
|
A:HEM142
|
2.0
|
21.3
|
1.0
|
NE2
|
A:HIS87
|
2.3
|
7.7
|
1.0
|
O2
|
A:OXY150
|
2.4
|
24.5
|
1.0
|
C4A
|
A:HEM142
|
3.0
|
22.6
|
1.0
|
C1B
|
A:HEM142
|
3.0
|
20.1
|
1.0
|
C1A
|
A:HEM142
|
3.0
|
25.9
|
1.0
|
C4D
|
A:HEM142
|
3.0
|
22.2
|
1.0
|
C1C
|
A:HEM142
|
3.1
|
21.8
|
1.0
|
C1D
|
A:HEM142
|
3.1
|
23.3
|
1.0
|
C4B
|
A:HEM142
|
3.1
|
17.7
|
1.0
|
C4C
|
A:HEM142
|
3.1
|
20.1
|
1.0
|
CE1
|
A:HIS87
|
3.1
|
10.2
|
1.0
|
CD2
|
A:HIS87
|
3.3
|
16.3
|
1.0
|
CHB
|
A:HEM142
|
3.4
|
21.9
|
1.0
|
CHA
|
A:HEM142
|
3.4
|
24.1
|
1.0
|
CHC
|
A:HEM142
|
3.4
|
20.3
|
1.0
|
CHD
|
A:HEM142
|
3.5
|
20.3
|
1.0
|
C3A
|
A:HEM142
|
4.3
|
26.4
|
1.0
|
C3D
|
A:HEM142
|
4.3
|
24.1
|
1.0
|
ND1
|
A:HIS87
|
4.3
|
22.6
|
1.0
|
C2B
|
A:HEM142
|
4.3
|
16.2
|
1.0
|
C3B
|
A:HEM142
|
4.3
|
13.1
|
1.0
|
C2C
|
A:HEM142
|
4.3
|
20.5
|
1.0
|
C2A
|
A:HEM142
|
4.3
|
28.1
|
1.0
|
C2D
|
A:HEM142
|
4.3
|
23.4
|
1.0
|
C3C
|
A:HEM142
|
4.3
|
20.4
|
1.0
|
CG
|
A:HIS87
|
4.4
|
18.6
|
1.0
|
NE2
|
A:HIS58
|
4.5
|
2.0
|
1.0
|
CD1
|
A:LEU91
|
4.8
|
9.5
|
1.0
|
CG2
|
A:VAL62
|
4.9
|
2.0
|
1.0
|
|
Iron binding site 2 out
of 4 in 1ydz
Go back to
Iron Binding Sites List in 1ydz
Iron binding site 2 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (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: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe147
b:9.4
occ:1.00
|
FE
|
B:HEM147
|
0.0
|
9.4
|
1.0
|
O1
|
B:OXY150
|
1.8
|
23.4
|
1.0
|
ND
|
B:HEM147
|
2.0
|
11.0
|
1.0
|
NA
|
B:HEM147
|
2.0
|
6.2
|
1.0
|
NC
|
B:HEM147
|
2.0
|
6.2
|
1.0
|
NB
|
B:HEM147
|
2.0
|
12.7
|
1.0
|
NE2
|
B:HIS92
|
2.3
|
6.7
|
1.0
|
CE1
|
B:HIS92
|
2.7
|
2.0
|
1.0
|
O2
|
B:OXY150
|
2.8
|
28.7
|
1.0
|
C4D
|
B:HEM147
|
3.0
|
12.3
|
1.0
|
C1D
|
B:HEM147
|
3.0
|
12.7
|
1.0
|
C1A
|
B:HEM147
|
3.0
|
6.1
|
1.0
|
C4A
|
B:HEM147
|
3.0
|
6.8
|
1.0
|
C4C
|
B:HEM147
|
3.1
|
6.6
|
1.0
|
C1C
|
B:HEM147
|
3.1
|
10.4
|
1.0
|
C4B
|
B:HEM147
|
3.1
|
14.1
|
1.0
|
C1B
|
B:HEM147
|
3.1
|
10.5
|
1.0
|
CHA
|
B:HEM147
|
3.4
|
7.1
|
1.0
|
CHD
|
B:HEM147
|
3.4
|
12.6
|
1.0
|
CHC
|
B:HEM147
|
3.4
|
14.6
|
1.0
|
CHB
|
B:HEM147
|
3.4
|
8.9
|
1.0
|
CD2
|
B:HIS92
|
3.6
|
4.5
|
1.0
|
ND1
|
B:HIS92
|
4.0
|
2.0
|
1.0
|
NE2
|
B:HIS63
|
4.2
|
9.3
|
1.0
|
C3D
|
B:HEM147
|
4.2
|
13.0
|
1.0
|
C2D
|
B:HEM147
|
4.3
|
8.7
|
1.0
|
C2A
|
B:HEM147
|
4.3
|
9.1
|
1.0
|
C3A
|
B:HEM147
|
4.3
|
6.9
|
1.0
|
C3C
|
B:HEM147
|
4.3
|
8.4
|
1.0
|
C2C
|
B:HEM147
|
4.3
|
10.0
|
1.0
|
C3B
|
B:HEM147
|
4.3
|
14.6
|
1.0
|
C2B
|
B:HEM147
|
4.3
|
11.0
|
1.0
|
CG
|
B:HIS92
|
4.4
|
2.1
|
1.0
|
CD1
|
B:LEU96
|
4.7
|
2.0
|
1.0
|
CE1
|
B:HIS63
|
4.8
|
3.0
|
1.0
|
CG2
|
B:VAL67
|
4.9
|
7.5
|
1.0
|
CE1
|
B:PHE103
|
5.0
|
2.0
|
1.0
|
|
Iron binding site 3 out
of 4 in 1ydz
Go back to
Iron Binding Sites List in 1ydz
Iron binding site 3 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (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: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe142
b:9.8
occ:1.00
|
FE
|
C:HEM142
|
0.0
|
9.8
|
1.0
|
O1
|
C:OXY150
|
1.7
|
8.4
|
1.0
|
NA
|
C:HEM142
|
2.0
|
17.8
|
1.0
|
ND
|
C:HEM142
|
2.0
|
13.5
|
1.0
|
NB
|
C:HEM142
|
2.0
|
13.7
|
1.0
|
NC
|
C:HEM142
|
2.0
|
11.9
|
1.0
|
NE2
|
C:HIS87
|
2.4
|
17.3
|
1.0
|
O2
|
C:OXY150
|
2.5
|
13.0
|
1.0
|
C1A
|
C:HEM142
|
3.0
|
20.9
|
1.0
|
C4D
|
C:HEM142
|
3.0
|
15.9
|
1.0
|
C4B
|
C:HEM142
|
3.0
|
15.0
|
1.0
|
C1C
|
C:HEM142
|
3.1
|
11.5
|
1.0
|
C4C
|
C:HEM142
|
3.1
|
9.5
|
1.0
|
C4A
|
C:HEM142
|
3.1
|
15.2
|
1.0
|
C1D
|
C:HEM142
|
3.1
|
10.7
|
1.0
|
C1B
|
C:HEM142
|
3.1
|
10.8
|
1.0
|
CE1
|
C:HIS87
|
3.1
|
19.5
|
1.0
|
CHC
|
C:HEM142
|
3.4
|
13.6
|
1.0
|
CHA
|
C:HEM142
|
3.4
|
16.9
|
1.0
|
CHB
|
C:HEM142
|
3.5
|
9.2
|
1.0
|
CHD
|
C:HEM142
|
3.5
|
6.2
|
1.0
|
CD2
|
C:HIS87
|
3.5
|
26.6
|
1.0
|
C2A
|
C:HEM142
|
4.2
|
22.2
|
1.0
|
C3D
|
C:HEM142
|
4.3
|
16.7
|
1.0
|
C3A
|
C:HEM142
|
4.3
|
17.7
|
1.0
|
C2C
|
C:HEM142
|
4.3
|
11.0
|
1.0
|
C2B
|
C:HEM142
|
4.3
|
11.9
|
1.0
|
C3B
|
C:HEM142
|
4.3
|
11.7
|
1.0
|
C3C
|
C:HEM142
|
4.3
|
11.0
|
1.0
|
C2D
|
C:HEM142
|
4.3
|
14.1
|
1.0
|
ND1
|
C:HIS87
|
4.3
|
35.3
|
1.0
|
NE2
|
C:HIS58
|
4.4
|
13.6
|
1.0
|
CG
|
C:HIS87
|
4.6
|
36.6
|
1.0
|
CD1
|
C:LEU91
|
4.6
|
43.2
|
1.0
|
CE1
|
C:HIS58
|
4.7
|
19.8
|
1.0
|
|
Iron binding site 4 out
of 4 in 1ydz
Go back to
Iron Binding Sites List in 1ydz
Iron binding site 4 out
of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (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: ALPHAY140F Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe147
b:27.3
occ:1.00
|
FE
|
D:HEM147
|
0.0
|
27.3
|
1.0
|
O1
|
D:OXY150
|
1.7
|
37.3
|
1.0
|
NB
|
D:HEM147
|
2.0
|
27.9
|
1.0
|
NC
|
D:HEM147
|
2.0
|
30.2
|
1.0
|
ND
|
D:HEM147
|
2.0
|
28.5
|
1.0
|
NA
|
D:HEM147
|
2.0
|
31.0
|
1.0
|
NE2
|
D:HIS92
|
2.3
|
26.2
|
1.0
|
O2
|
D:OXY150
|
2.8
|
44.4
|
1.0
|
C4B
|
D:HEM147
|
3.0
|
27.2
|
1.0
|
C1C
|
D:HEM147
|
3.0
|
31.6
|
1.0
|
C1B
|
D:HEM147
|
3.0
|
28.2
|
1.0
|
C4A
|
D:HEM147
|
3.1
|
30.4
|
1.0
|
C4D
|
D:HEM147
|
3.1
|
27.1
|
1.0
|
C1D
|
D:HEM147
|
3.1
|
27.0
|
1.0
|
C4C
|
D:HEM147
|
3.1
|
30.1
|
1.0
|
C1A
|
D:HEM147
|
3.1
|
32.0
|
1.0
|
CD2
|
D:HIS92
|
3.2
|
23.9
|
1.0
|
CE1
|
D:HIS92
|
3.3
|
21.5
|
1.0
|
CHC
|
D:HEM147
|
3.4
|
30.7
|
1.0
|
CHA
|
D:HEM147
|
3.4
|
29.9
|
1.0
|
CHB
|
D:HEM147
|
3.4
|
29.5
|
1.0
|
CHD
|
D:HEM147
|
3.4
|
28.6
|
1.0
|
CG2
|
D:VAL67
|
4.2
|
22.8
|
1.0
|
C3B
|
D:HEM147
|
4.2
|
26.6
|
1.0
|
C2B
|
D:HEM147
|
4.3
|
26.7
|
1.0
|
C3D
|
D:HEM147
|
4.3
|
25.1
|
1.0
|
C2C
|
D:HEM147
|
4.3
|
31.0
|
1.0
|
C3A
|
D:HEM147
|
4.3
|
30.3
|
1.0
|
C2D
|
D:HEM147
|
4.3
|
25.7
|
1.0
|
C3C
|
D:HEM147
|
4.3
|
30.4
|
1.0
|
C2A
|
D:HEM147
|
4.3
|
31.4
|
1.0
|
CG
|
D:HIS92
|
4.4
|
17.4
|
1.0
|
NE2
|
D:HIS63
|
4.4
|
29.6
|
1.0
|
ND1
|
D:HIS92
|
4.4
|
18.1
|
1.0
|
CE1
|
D:HIS63
|
5.0
|
21.8
|
1.0
|
CD1
|
D:LEU96
|
5.0
|
2.0
|
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 17:32:36 2024
|