Iron in PDB 7pr3: Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
Protein crystallography data
The structure of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster, PDB code: 7pr3
was solved by
R.J.Flood,
K.Ramberg,
F.Guagnini,
P.B.Crowley,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
63.55 /
2.37
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
61.135,
79.772,
105.14,
90,
90,
90
|
R / Rfree (%)
|
20.7 /
25.3
|
Other elements in 7pr3:
The structure of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
(pdb code 7pr3). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster, PDB code: 7pr3:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 7pr3
Go back to
Iron Binding Sites List in 7pr3
Iron binding site 1 out
of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe201
b:31.2
occ:1.00
|
FE
|
A:HEC201
|
0.0
|
31.2
|
1.0
|
NC
|
A:HEC201
|
2.0
|
34.0
|
1.0
|
NB
|
A:HEC201
|
2.0
|
34.0
|
1.0
|
NA
|
A:HEC201
|
2.0
|
33.3
|
1.0
|
ND
|
A:HEC201
|
2.1
|
32.1
|
1.0
|
NE2
|
A:HIS18
|
2.3
|
31.0
|
1.0
|
SD
|
A:MET80
|
2.5
|
37.5
|
1.0
|
C4C
|
A:HEC201
|
3.0
|
33.3
|
1.0
|
C1D
|
A:HEC201
|
3.0
|
33.9
|
1.0
|
C1B
|
A:HEC201
|
3.0
|
33.0
|
1.0
|
C4A
|
A:HEC201
|
3.0
|
32.8
|
1.0
|
C1C
|
A:HEC201
|
3.0
|
34.3
|
1.0
|
C4B
|
A:HEC201
|
3.1
|
33.3
|
1.0
|
C1A
|
A:HEC201
|
3.1
|
32.4
|
1.0
|
C4D
|
A:HEC201
|
3.1
|
32.9
|
1.0
|
CD2
|
A:HIS18
|
3.2
|
32.2
|
1.0
|
CG
|
A:MET80
|
3.3
|
34.1
|
1.0
|
CE1
|
A:HIS18
|
3.3
|
31.6
|
1.0
|
CHD
|
A:HEC201
|
3.4
|
33.8
|
1.0
|
CE
|
A:MET80
|
3.4
|
34.4
|
1.0
|
CHB
|
A:HEC201
|
3.4
|
32.2
|
1.0
|
CHC
|
A:HEC201
|
3.4
|
33.9
|
1.0
|
CHA
|
A:HEC201
|
3.5
|
33.0
|
1.0
|
CB
|
A:MET80
|
4.2
|
35.6
|
1.0
|
C2C
|
A:HEC201
|
4.2
|
34.6
|
1.0
|
C3C
|
A:HEC201
|
4.2
|
33.8
|
1.0
|
C2B
|
A:HEC201
|
4.3
|
34.6
|
1.0
|
C3A
|
A:HEC201
|
4.3
|
33.2
|
1.0
|
C3B
|
A:HEC201
|
4.3
|
34.9
|
1.0
|
C2D
|
A:HEC201
|
4.3
|
33.5
|
1.0
|
C2A
|
A:HEC201
|
4.3
|
33.6
|
1.0
|
C3D
|
A:HEC201
|
4.4
|
33.5
|
1.0
|
CG
|
A:HIS18
|
4.4
|
32.1
|
1.0
|
ND1
|
A:HIS18
|
4.4
|
31.5
|
1.0
|
OH
|
A:TYR67
|
4.9
|
34.5
|
1.0
|
|
Iron binding site 2 out
of 4 in 7pr3
Go back to
Iron Binding Sites List in 7pr3
Iron binding site 2 out
of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:30.8
occ:1.00
|
FE
|
B:HEC201
|
0.0
|
30.8
|
1.0
|
NC
|
B:HEC201
|
2.0
|
33.5
|
1.0
|
ND
|
B:HEC201
|
2.1
|
32.6
|
1.0
|
NA
|
B:HEC201
|
2.1
|
32.2
|
1.0
|
NB
|
B:HEC201
|
2.1
|
33.6
|
1.0
|
NE2
|
B:HIS18
|
2.3
|
32.2
|
1.0
|
SD
|
B:MET80
|
2.5
|
33.3
|
1.0
|
C1D
|
B:HEC201
|
3.0
|
33.0
|
1.0
|
C4C
|
B:HEC201
|
3.0
|
34.0
|
1.0
|
CD2
|
B:HIS18
|
3.1
|
33.0
|
1.0
|
C1B
|
B:HEC201
|
3.1
|
32.5
|
1.0
|
C1C
|
B:HEC201
|
3.1
|
34.3
|
1.0
|
C4A
|
B:HEC201
|
3.1
|
32.5
|
1.0
|
C4D
|
B:HEC201
|
3.1
|
33.0
|
1.0
|
C1A
|
B:HEC201
|
3.1
|
32.7
|
1.0
|
C4B
|
B:HEC201
|
3.1
|
33.6
|
1.0
|
CG
|
B:MET80
|
3.2
|
34.7
|
1.0
|
CE
|
B:MET80
|
3.2
|
34.2
|
1.0
|
CHD
|
B:HEC201
|
3.3
|
33.5
|
1.0
|
CE1
|
B:HIS18
|
3.4
|
32.0
|
1.0
|
CHB
|
B:HEC201
|
3.4
|
31.6
|
1.0
|
CHA
|
B:HEC201
|
3.5
|
33.1
|
1.0
|
CHC
|
B:HEC201
|
3.5
|
35.2
|
1.0
|
C3C
|
B:HEC201
|
4.3
|
34.9
|
1.0
|
C2C
|
B:HEC201
|
4.3
|
34.8
|
1.0
|
C2D
|
B:HEC201
|
4.3
|
33.1
|
1.0
|
CB
|
B:MET80
|
4.3
|
33.8
|
1.0
|
CG
|
B:HIS18
|
4.3
|
31.7
|
1.0
|
C2B
|
B:HEC201
|
4.3
|
34.3
|
1.0
|
C3B
|
B:HEC201
|
4.3
|
33.2
|
1.0
|
C3A
|
B:HEC201
|
4.3
|
32.8
|
1.0
|
C3D
|
B:HEC201
|
4.3
|
33.4
|
1.0
|
C2A
|
B:HEC201
|
4.4
|
31.3
|
1.0
|
ND1
|
B:HIS18
|
4.4
|
32.1
|
1.0
|
OH
|
B:TYR67
|
4.7
|
33.1
|
1.0
|
|
Iron binding site 3 out
of 4 in 7pr3
Go back to
Iron Binding Sites List in 7pr3
Iron binding site 3 out
of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe604
b:38.8
occ:1.00
|
FE
|
C:HEC604
|
0.0
|
38.8
|
1.0
|
NC
|
C:HEC604
|
2.0
|
41.8
|
1.0
|
ND
|
C:HEC604
|
2.0
|
41.1
|
1.0
|
NA
|
C:HEC604
|
2.1
|
39.8
|
1.0
|
NB
|
C:HEC604
|
2.1
|
41.5
|
1.0
|
NE2
|
C:HIS18
|
2.2
|
39.6
|
1.0
|
SD
|
C:MET80
|
2.5
|
42.1
|
1.0
|
C1D
|
C:HEC604
|
3.0
|
41.0
|
1.0
|
C4C
|
C:HEC604
|
3.0
|
42.4
|
1.0
|
C4D
|
C:HEC604
|
3.0
|
40.8
|
1.0
|
C1C
|
C:HEC604
|
3.1
|
42.9
|
1.0
|
C1A
|
C:HEC604
|
3.1
|
39.3
|
1.0
|
C4A
|
C:HEC604
|
3.1
|
39.0
|
1.0
|
CD2
|
C:HIS18
|
3.1
|
41.2
|
1.0
|
C1B
|
C:HEC604
|
3.1
|
40.7
|
1.0
|
C4B
|
C:HEC604
|
3.1
|
41.9
|
1.0
|
CE1
|
C:HIS18
|
3.2
|
41.0
|
1.0
|
CG
|
C:MET80
|
3.3
|
41.8
|
1.0
|
CHD
|
C:HEC604
|
3.3
|
42.1
|
1.0
|
CE
|
C:MET80
|
3.4
|
42.1
|
1.0
|
CHA
|
C:HEC604
|
3.4
|
39.8
|
1.0
|
CHC
|
C:HEC604
|
3.5
|
42.6
|
1.0
|
CHB
|
C:HEC604
|
3.5
|
40.0
|
1.0
|
CB
|
C:MET80
|
4.1
|
41.2
|
1.0
|
C3C
|
C:HEC604
|
4.2
|
43.5
|
1.0
|
C2D
|
C:HEC604
|
4.2
|
40.8
|
1.0
|
C2C
|
C:HEC604
|
4.2
|
43.3
|
1.0
|
C3D
|
C:HEC604
|
4.3
|
40.2
|
1.0
|
CG
|
C:HIS18
|
4.3
|
41.3
|
1.0
|
C2A
|
C:HEC604
|
4.3
|
38.8
|
1.0
|
C3A
|
C:HEC604
|
4.3
|
38.6
|
1.0
|
ND1
|
C:HIS18
|
4.3
|
40.5
|
1.0
|
C2B
|
C:HEC604
|
4.3
|
40.5
|
1.0
|
C3B
|
C:HEC604
|
4.4
|
41.2
|
1.0
|
OH
|
C:TYR67
|
4.9
|
40.1
|
1.0
|
|
Iron binding site 4 out
of 4 in 7pr3
Go back to
Iron Binding Sites List in 7pr3
Iron binding site 4 out
of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe603
b:34.0
occ:1.00
|
FE
|
D:HEC603
|
0.0
|
34.0
|
1.0
|
NB
|
D:HEC603
|
2.0
|
34.4
|
1.0
|
NC
|
D:HEC603
|
2.0
|
34.4
|
1.0
|
NA
|
D:HEC603
|
2.1
|
33.7
|
1.0
|
ND
|
D:HEC603
|
2.1
|
35.2
|
1.0
|
NE2
|
D:HIS18
|
2.2
|
33.9
|
1.0
|
SD
|
D:MET80
|
2.5
|
33.2
|
1.0
|
C1B
|
D:HEC603
|
3.0
|
34.0
|
1.0
|
C4B
|
D:HEC603
|
3.0
|
35.3
|
1.0
|
C1C
|
D:HEC603
|
3.0
|
36.0
|
1.0
|
CD2
|
D:HIS18
|
3.1
|
34.1
|
1.0
|
C4C
|
D:HEC603
|
3.1
|
35.1
|
1.0
|
C4A
|
D:HEC603
|
3.1
|
33.5
|
1.0
|
C1A
|
D:HEC603
|
3.1
|
34.4
|
1.0
|
C4D
|
D:HEC603
|
3.1
|
34.9
|
1.0
|
C1D
|
D:HEC603
|
3.1
|
35.4
|
1.0
|
CE1
|
D:HIS18
|
3.3
|
34.2
|
1.0
|
CHC
|
D:HEC603
|
3.4
|
35.6
|
1.0
|
CHB
|
D:HEC603
|
3.4
|
33.3
|
1.0
|
CHA
|
D:HEC603
|
3.4
|
34.4
|
1.0
|
CE
|
D:MET80
|
3.4
|
35.0
|
1.0
|
CHD
|
D:HEC603
|
3.5
|
35.8
|
1.0
|
CG
|
D:MET80
|
3.5
|
35.5
|
1.0
|
C2B
|
D:HEC603
|
4.2
|
35.1
|
1.0
|
CG
|
D:HIS18
|
4.2
|
33.8
|
1.0
|
C3B
|
D:HEC603
|
4.3
|
35.2
|
1.0
|
C2C
|
D:HEC603
|
4.3
|
36.9
|
1.0
|
C3C
|
D:HEC603
|
4.3
|
35.6
|
1.0
|
CB
|
D:MET80
|
4.3
|
36.0
|
1.0
|
ND1
|
D:HIS18
|
4.3
|
32.6
|
1.0
|
C3A
|
D:HEC603
|
4.3
|
33.4
|
1.0
|
C2A
|
D:HEC603
|
4.3
|
34.0
|
1.0
|
C3D
|
D:HEC603
|
4.4
|
34.1
|
1.0
|
C2D
|
D:HEC603
|
4.4
|
34.6
|
1.0
|
OH
|
D:TYR67
|
4.6
|
33.9
|
1.0
|
|
Reference:
R.J.Flood,
K.O.Ramberg,
D.B.Mengel,
F.Guagnini,
P.B.Crowley.
Protein Frameworks with Thiacalixarene and Zinc. Cryst.Growth Des. V. 22 3271 2022.
ISSN: ISSN 1528-7483
PubMed: 35529063
DOI: 10.1021/ACS.CGD.2C00108
Page generated: Thu Aug 8 17:47:42 2024
|