Iron in PDB 5ksi: Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
Protein crystallography data
The structure of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate, PDB code: 5ksi
was solved by
M.H.Ahmed,
M.K.Safo,
Y.Xia,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.00 /
1.80
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
95.940,
98.080,
65.140,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
18 /
22
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
(pdb code 5ksi). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate, PDB code: 5ksi:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 5ksi
Go back to
Iron Binding Sites List in 5ksi
Iron binding site 1 out
of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe201
b:13.6
occ:1.00
|
FE
|
A:HEM201
|
0.0
|
13.6
|
1.0
|
NC
|
A:HEM201
|
2.0
|
13.5
|
1.0
|
NB
|
A:HEM201
|
2.0
|
13.1
|
1.0
|
NA
|
A:HEM201
|
2.0
|
13.9
|
1.0
|
ND
|
A:HEM201
|
2.0
|
14.9
|
1.0
|
NE2
|
A:HIS87
|
2.1
|
14.4
|
1.0
|
CE1
|
A:HIS87
|
3.0
|
14.7
|
1.0
|
C1B
|
A:HEM201
|
3.0
|
13.5
|
1.0
|
C1C
|
A:HEM201
|
3.0
|
14.1
|
1.0
|
C4B
|
A:HEM201
|
3.1
|
12.9
|
1.0
|
C1A
|
A:HEM201
|
3.1
|
13.8
|
1.0
|
C4A
|
A:HEM201
|
3.1
|
13.9
|
1.0
|
C4D
|
A:HEM201
|
3.1
|
13.0
|
1.0
|
C4C
|
A:HEM201
|
3.1
|
13.5
|
1.0
|
C1D
|
A:HEM201
|
3.1
|
13.7
|
1.0
|
CD2
|
A:HIS87
|
3.2
|
13.1
|
1.0
|
O
|
A:HOH332
|
3.4
|
17.7
|
1.0
|
CHC
|
A:HEM201
|
3.4
|
13.9
|
1.0
|
CHB
|
A:HEM201
|
3.4
|
15.6
|
1.0
|
CHA
|
A:HEM201
|
3.5
|
15.0
|
1.0
|
CHD
|
A:HEM201
|
3.5
|
13.6
|
1.0
|
ND1
|
A:HIS87
|
4.2
|
14.1
|
1.0
|
C2B
|
A:HEM201
|
4.3
|
15.3
|
1.0
|
C3B
|
A:HEM201
|
4.3
|
15.1
|
1.0
|
C2C
|
A:HEM201
|
4.3
|
13.1
|
1.0
|
C2A
|
A:HEM201
|
4.3
|
15.5
|
1.0
|
CG
|
A:HIS87
|
4.3
|
14.8
|
1.0
|
C3D
|
A:HEM201
|
4.4
|
14.3
|
1.0
|
C3A
|
A:HEM201
|
4.4
|
14.3
|
1.0
|
C3C
|
A:HEM201
|
4.4
|
12.6
|
1.0
|
C2D
|
A:HEM201
|
4.4
|
14.0
|
1.0
|
CD1
|
A:LEU91
|
4.5
|
10.4
|
1.0
|
NE2
|
A:HIS58
|
4.6
|
19.8
|
1.0
|
CE1
|
A:HIS58
|
4.6
|
19.6
|
1.0
|
|
Iron binding site 2 out
of 4 in 5ksi
Go back to
Iron Binding Sites List in 5ksi
Iron binding site 2 out
of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:17.6
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
17.6
|
1.0
|
ND
|
B:HEM201
|
2.0
|
17.6
|
1.0
|
NB
|
B:HEM201
|
2.0
|
17.8
|
1.0
|
NC
|
B:HEM201
|
2.0
|
16.2
|
1.0
|
NE2
|
B:HIS92
|
2.1
|
18.4
|
1.0
|
NA
|
B:HEM201
|
2.1
|
18.4
|
1.0
|
CE1
|
B:HIS92
|
3.0
|
18.6
|
1.0
|
C1D
|
B:HEM201
|
3.0
|
18.4
|
1.0
|
C1C
|
B:HEM201
|
3.1
|
15.4
|
1.0
|
C4B
|
B:HEM201
|
3.1
|
16.8
|
1.0
|
C1B
|
B:HEM201
|
3.1
|
18.4
|
1.0
|
C4D
|
B:HEM201
|
3.1
|
19.4
|
1.0
|
C4C
|
B:HEM201
|
3.1
|
16.6
|
1.0
|
C4A
|
B:HEM201
|
3.1
|
19.2
|
1.0
|
C1A
|
B:HEM201
|
3.1
|
19.3
|
1.0
|
CD2
|
B:HIS92
|
3.2
|
18.9
|
1.0
|
CHC
|
B:HEM201
|
3.4
|
17.3
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
18.2
|
1.0
|
CHB
|
B:HEM201
|
3.5
|
18.8
|
1.0
|
CHA
|
B:HEM201
|
3.5
|
16.9
|
1.0
|
CG2
|
B:VAL67
|
4.0
|
19.0
|
1.0
|
ND1
|
B:HIS92
|
4.2
|
19.8
|
1.0
|
NE2
|
B:HIS63
|
4.2
|
21.9
|
1.0
|
C2D
|
B:HEM201
|
4.3
|
18.3
|
1.0
|
CG
|
B:HIS92
|
4.3
|
18.9
|
1.0
|
C3B
|
B:HEM201
|
4.3
|
18.4
|
1.0
|
C2B
|
B:HEM201
|
4.3
|
18.2
|
1.0
|
C3D
|
B:HEM201
|
4.3
|
19.4
|
1.0
|
C2C
|
B:HEM201
|
4.3
|
17.5
|
1.0
|
C3C
|
B:HEM201
|
4.3
|
16.4
|
1.0
|
C3A
|
B:HEM201
|
4.4
|
20.6
|
1.0
|
C2A
|
B:HEM201
|
4.4
|
21.6
|
1.0
|
CE1
|
B:HIS63
|
4.7
|
23.5
|
1.0
|
CD1
|
B:LEU96
|
4.9
|
23.2
|
1.0
|
|
Iron binding site 3 out
of 4 in 5ksi
Go back to
Iron Binding Sites List in 5ksi
Iron binding site 3 out
of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:14.9
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
14.9
|
1.0
|
NC
|
C:HEM201
|
2.0
|
13.9
|
1.0
|
NA
|
C:HEM201
|
2.0
|
13.8
|
1.0
|
ND
|
C:HEM201
|
2.0
|
15.2
|
1.0
|
NB
|
C:HEM201
|
2.0
|
14.1
|
1.0
|
NE2
|
C:HIS87
|
2.1
|
14.4
|
1.0
|
CE1
|
C:HIS87
|
3.0
|
14.9
|
1.0
|
C4D
|
C:HEM201
|
3.1
|
17.2
|
1.0
|
C1C
|
C:HEM201
|
3.1
|
12.5
|
1.0
|
C1B
|
C:HEM201
|
3.1
|
14.3
|
1.0
|
C1A
|
C:HEM201
|
3.1
|
16.9
|
1.0
|
C4A
|
C:HEM201
|
3.1
|
14.4
|
1.0
|
C4C
|
C:HEM201
|
3.1
|
15.7
|
1.0
|
C1D
|
C:HEM201
|
3.1
|
16.7
|
1.0
|
C4B
|
C:HEM201
|
3.1
|
14.2
|
1.0
|
CD2
|
C:HIS87
|
3.3
|
13.9
|
1.0
|
CHA
|
C:HEM201
|
3.5
|
15.4
|
1.0
|
CHB
|
C:HEM201
|
3.5
|
12.4
|
1.0
|
CHD
|
C:HEM201
|
3.5
|
13.1
|
1.0
|
CHC
|
C:HEM201
|
3.5
|
11.9
|
1.0
|
O
|
C:HOH360
|
3.6
|
20.4
|
1.0
|
ND1
|
C:HIS87
|
4.2
|
14.5
|
1.0
|
C2C
|
C:HEM201
|
4.3
|
14.0
|
1.0
|
C2B
|
C:HEM201
|
4.3
|
15.2
|
1.0
|
C3D
|
C:HEM201
|
4.3
|
16.0
|
1.0
|
C2D
|
C:HEM201
|
4.3
|
16.1
|
1.0
|
CG
|
C:HIS87
|
4.3
|
15.6
|
1.0
|
C2A
|
C:HEM201
|
4.3
|
16.0
|
1.0
|
C3A
|
C:HEM201
|
4.4
|
14.2
|
1.0
|
C3C
|
C:HEM201
|
4.4
|
13.1
|
1.0
|
C3B
|
C:HEM201
|
4.4
|
16.6
|
1.0
|
CD1
|
C:LEU91
|
4.4
|
16.7
|
1.0
|
NE2
|
C:HIS58
|
4.6
|
18.5
|
1.0
|
CE1
|
C:HIS58
|
4.6
|
18.4
|
1.0
|
|
Iron binding site 4 out
of 4 in 5ksi
Go back to
Iron Binding Sites List in 5ksi
Iron binding site 4 out
of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe201
b:13.2
occ:1.00
|
FE
|
D:HEM201
|
0.0
|
13.2
|
1.0
|
NC
|
D:HEM201
|
2.0
|
12.7
|
1.0
|
NB
|
D:HEM201
|
2.0
|
13.3
|
1.0
|
NA
|
D:HEM201
|
2.0
|
14.0
|
1.0
|
ND
|
D:HEM201
|
2.0
|
14.7
|
1.0
|
NE2
|
D:HIS92
|
2.1
|
13.3
|
1.0
|
CE1
|
D:HIS92
|
3.0
|
13.2
|
1.0
|
C1C
|
D:HEM201
|
3.0
|
11.3
|
1.0
|
C4C
|
D:HEM201
|
3.1
|
12.0
|
1.0
|
C4B
|
D:HEM201
|
3.1
|
14.2
|
1.0
|
C1B
|
D:HEM201
|
3.1
|
13.9
|
1.0
|
C1A
|
D:HEM201
|
3.1
|
12.9
|
1.0
|
C4A
|
D:HEM201
|
3.1
|
10.7
|
1.0
|
C1D
|
D:HEM201
|
3.1
|
14.9
|
1.0
|
C4D
|
D:HEM201
|
3.1
|
14.5
|
1.0
|
CD2
|
D:HIS92
|
3.2
|
13.4
|
1.0
|
CHC
|
D:HEM201
|
3.4
|
12.5
|
1.0
|
CHD
|
D:HEM201
|
3.5
|
13.7
|
1.0
|
CHB
|
D:HEM201
|
3.5
|
11.4
|
1.0
|
CHA
|
D:HEM201
|
3.5
|
12.0
|
1.0
|
CG2
|
D:VAL67
|
4.1
|
16.0
|
1.0
|
ND1
|
D:HIS92
|
4.2
|
11.6
|
1.0
|
NE2
|
D:HIS63
|
4.2
|
16.9
|
1.0
|
CG
|
D:HIS92
|
4.3
|
14.5
|
1.0
|
C2B
|
D:HEM201
|
4.3
|
12.6
|
1.0
|
C2C
|
D:HEM201
|
4.3
|
12.9
|
1.0
|
C3C
|
D:HEM201
|
4.3
|
12.3
|
1.0
|
C3B
|
D:HEM201
|
4.3
|
14.3
|
1.0
|
C3D
|
D:HEM201
|
4.4
|
15.0
|
1.0
|
C2A
|
D:HEM201
|
4.4
|
12.6
|
1.0
|
C3A
|
D:HEM201
|
4.4
|
12.3
|
1.0
|
C2D
|
D:HEM201
|
4.4
|
15.9
|
1.0
|
CD1
|
D:LEU96
|
5.0
|
16.6
|
1.0
|
CE1
|
D:HIS63
|
5.0
|
15.4
|
1.0
|
|
Reference:
K.Sun,
A.D'alessandro,
M.H.Ahmed,
Y.Zhang,
A.Song,
T.P.Ko,
T.Nemkov,
J.A.Reisz,
H.Wu,
M.Adebiyi,
Z.Peng,
J.Gong,
H.Liu,
A.Huang,
Y.E.Wen,
A.Q.Wen,
V.Berka,
M.V.Bogdanov,
O.Abdulmalik,
L.Han,
A.L.Tsai,
M.Idowu,
H.S.Juneja,
R.E.Kellems,
W.Dowhan,
K.C.Hansen,
M.K.Safo,
Y.Xia.
Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep V. 7 15281 2017.
ISSN: ESSN 2045-2322
PubMed: 29127281
DOI: 10.1038/S41598-017-13667-8
Page generated: Tue Aug 6 03:39:07 2024
|