Iron in PDB 6dhz: Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
Protein crystallography data
The structure of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines, PDB code: 6dhz
was solved by
F.A.Tezcan,
L.A.Churchfield,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
78.55 /
2.80
|
Space group
|
P 41 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
78.550,
78.550,
168.330,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.8 /
27.7
|
Other elements in 6dhz:
The structure of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
(pdb code 6dhz). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines, PDB code: 6dhz:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 6dhz
Go back to
Iron Binding Sites List in 6dhz
Iron binding site 1 out
of 4 in the Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe201
b:42.7
occ:1.00
|
FE
|
A:HEM201
|
0.0
|
42.7
|
1.0
|
ND
|
A:HEM201
|
1.9
|
43.6
|
1.0
|
NA
|
A:HEM201
|
2.0
|
45.1
|
1.0
|
NE2
|
A:HIS102
|
2.0
|
38.7
|
1.0
|
NC
|
A:HEM201
|
2.1
|
45.4
|
1.0
|
NB
|
A:HEM201
|
2.1
|
44.3
|
1.0
|
SD
|
A:MET7
|
2.1
|
40.7
|
1.0
|
C4D
|
A:HEM201
|
2.9
|
45.6
|
1.0
|
C1D
|
A:HEM201
|
2.9
|
43.5
|
1.0
|
CD2
|
A:HIS102
|
3.0
|
37.0
|
1.0
|
C4A
|
A:HEM201
|
3.0
|
47.0
|
1.0
|
CE1
|
A:HIS102
|
3.0
|
38.3
|
1.0
|
C1A
|
A:HEM201
|
3.0
|
46.0
|
1.0
|
C4B
|
A:HEM201
|
3.0
|
46.0
|
1.0
|
C1C
|
A:HEM201
|
3.0
|
45.0
|
1.0
|
C1B
|
A:HEM201
|
3.0
|
45.8
|
1.0
|
C4C
|
A:HEM201
|
3.1
|
46.9
|
1.0
|
CE
|
A:MET7
|
3.1
|
45.3
|
1.0
|
CHA
|
A:HEM201
|
3.4
|
45.6
|
1.0
|
CHD
|
A:HEM201
|
3.4
|
46.8
|
1.0
|
CHB
|
A:HEM201
|
3.4
|
45.7
|
1.0
|
CHC
|
A:HEM201
|
3.4
|
47.5
|
1.0
|
CG
|
A:MET7
|
3.5
|
42.9
|
1.0
|
ND1
|
A:HIS102
|
4.1
|
38.4
|
1.0
|
CG
|
A:HIS102
|
4.1
|
38.2
|
1.0
|
C2D
|
A:HEM201
|
4.2
|
44.0
|
1.0
|
C3D
|
A:HEM201
|
4.2
|
43.6
|
1.0
|
C2A
|
A:HEM201
|
4.2
|
48.5
|
1.0
|
C3A
|
A:HEM201
|
4.2
|
50.9
|
1.0
|
C2C
|
A:HEM201
|
4.2
|
46.5
|
1.0
|
CB
|
A:MET7
|
4.3
|
45.7
|
1.0
|
C3C
|
A:HEM201
|
4.3
|
46.5
|
1.0
|
C2B
|
A:HEM201
|
4.3
|
47.0
|
1.0
|
C3B
|
A:HEM201
|
4.3
|
46.9
|
1.0
|
|
Iron binding site 2 out
of 4 in 6dhz
Go back to
Iron Binding Sites List in 6dhz
Iron binding site 2 out
of 4 in the Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:43.8
occ:1.00
|
FE
|
B:HEM201
|
0.0
|
43.8
|
1.0
|
ND
|
B:HEM201
|
1.9
|
41.7
|
1.0
|
NA
|
B:HEM201
|
2.0
|
43.9
|
1.0
|
NC
|
B:HEM201
|
2.0
|
39.3
|
1.0
|
NE2
|
B:HIS102
|
2.1
|
49.9
|
1.0
|
NB
|
B:HEM201
|
2.1
|
48.0
|
1.0
|
SD
|
B:MET7
|
2.2
|
43.5
|
1.0
|
C1D
|
B:HEM201
|
2.9
|
42.5
|
1.0
|
C4D
|
B:HEM201
|
2.9
|
44.5
|
1.0
|
C1A
|
B:HEM201
|
3.0
|
46.6
|
1.0
|
C4A
|
B:HEM201
|
3.0
|
43.3
|
1.0
|
C4C
|
B:HEM201
|
3.0
|
42.0
|
1.0
|
C1C
|
B:HEM201
|
3.0
|
39.6
|
1.0
|
CD2
|
B:HIS102
|
3.0
|
50.1
|
1.0
|
CE1
|
B:HIS102
|
3.0
|
46.1
|
1.0
|
C4B
|
B:HEM201
|
3.1
|
45.5
|
1.0
|
C1B
|
B:HEM201
|
3.1
|
46.8
|
1.0
|
CE
|
B:MET7
|
3.1
|
45.9
|
1.0
|
CHD
|
B:HEM201
|
3.4
|
43.1
|
1.0
|
CHA
|
B:HEM201
|
3.4
|
46.9
|
1.0
|
CHB
|
B:HEM201
|
3.4
|
44.6
|
1.0
|
CHC
|
B:HEM201
|
3.4
|
40.0
|
1.0
|
CG
|
B:MET7
|
3.5
|
45.6
|
1.0
|
ND1
|
B:HIS102
|
4.1
|
47.1
|
1.0
|
CG
|
B:HIS102
|
4.2
|
45.7
|
1.0
|
C2A
|
B:HEM201
|
4.2
|
48.4
|
1.0
|
C3A
|
B:HEM201
|
4.2
|
44.2
|
1.0
|
C2D
|
B:HEM201
|
4.2
|
43.2
|
1.0
|
C2C
|
B:HEM201
|
4.2
|
42.8
|
1.0
|
C3D
|
B:HEM201
|
4.2
|
46.1
|
1.0
|
C3C
|
B:HEM201
|
4.2
|
42.0
|
1.0
|
C2B
|
B:HEM201
|
4.3
|
46.5
|
1.0
|
CB
|
B:MET7
|
4.3
|
48.4
|
1.0
|
C3B
|
B:HEM201
|
4.3
|
47.0
|
1.0
|
|
Iron binding site 3 out
of 4 in 6dhz
Go back to
Iron Binding Sites List in 6dhz
Iron binding site 3 out
of 4 in the Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:45.6
occ:1.00
|
FE
|
C:HEM201
|
0.0
|
45.6
|
1.0
|
ND
|
C:HEM201
|
1.9
|
43.9
|
1.0
|
NA
|
C:HEM201
|
2.0
|
47.9
|
1.0
|
NE2
|
C:HIS102
|
2.0
|
49.2
|
1.0
|
NB
|
C:HEM201
|
2.1
|
42.3
|
1.0
|
NC
|
C:HEM201
|
2.1
|
44.7
|
1.0
|
SD
|
C:MET7
|
2.3
|
46.2
|
1.0
|
C4D
|
C:HEM201
|
2.9
|
49.2
|
1.0
|
CE1
|
C:HIS102
|
2.9
|
44.8
|
1.0
|
C1D
|
C:HEM201
|
2.9
|
43.8
|
1.0
|
C1A
|
C:HEM201
|
3.0
|
49.7
|
1.0
|
C4A
|
C:HEM201
|
3.0
|
49.8
|
1.0
|
C4B
|
C:HEM201
|
3.0
|
42.5
|
1.0
|
C1B
|
C:HEM201
|
3.1
|
44.7
|
1.0
|
C4C
|
C:HEM201
|
3.1
|
43.6
|
1.0
|
CD2
|
C:HIS102
|
3.1
|
48.9
|
1.0
|
C1C
|
C:HEM201
|
3.1
|
43.9
|
1.0
|
CE
|
C:MET7
|
3.3
|
41.1
|
1.0
|
CHA
|
C:HEM201
|
3.4
|
48.8
|
1.0
|
CHD
|
C:HEM201
|
3.4
|
44.2
|
1.0
|
CHB
|
C:HEM201
|
3.4
|
46.5
|
1.0
|
CHC
|
C:HEM201
|
3.4
|
42.3
|
1.0
|
CG
|
C:MET7
|
3.6
|
47.0
|
1.0
|
ND1
|
C:HIS102
|
4.1
|
47.7
|
1.0
|
CG
|
C:HIS102
|
4.2
|
49.7
|
1.0
|
C3A
|
C:HEM201
|
4.2
|
52.8
|
1.0
|
C3D
|
C:HEM201
|
4.2
|
54.4
|
1.0
|
C2D
|
C:HEM201
|
4.2
|
48.3
|
1.0
|
C2A
|
C:HEM201
|
4.2
|
57.0
|
1.0
|
C2B
|
C:HEM201
|
4.3
|
42.2
|
1.0
|
C2C
|
C:HEM201
|
4.3
|
44.8
|
1.0
|
C3C
|
C:HEM201
|
4.3
|
45.2
|
1.0
|
C3B
|
C:HEM201
|
4.3
|
45.5
|
1.0
|
CB
|
C:MET7
|
4.4
|
43.8
|
1.0
|
|
Iron binding site 4 out
of 4 in 6dhz
Go back to
Iron Binding Sites List in 6dhz
Iron binding site 4 out
of 4 in the Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystallographic Octamer of A Metal-Free RIDC1 Variant Bearing Two Disulfide Bonded Cysteines within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe201
b:70.7
occ:1.00
|
FE
|
D:HEM201
|
0.0
|
70.7
|
1.0
|
ND
|
D:HEM201
|
1.9
|
70.0
|
1.0
|
NA
|
D:HEM201
|
2.0
|
67.0
|
1.0
|
NB
|
D:HEM201
|
2.1
|
58.4
|
1.0
|
SD
|
D:MET7
|
2.1
|
81.3
|
1.0
|
NC
|
D:HEM201
|
2.1
|
59.0
|
1.0
|
NE2
|
D:HIS102
|
2.2
|
66.4
|
1.0
|
C4D
|
D:HEM201
|
2.9
|
70.8
|
1.0
|
C1D
|
D:HEM201
|
2.9
|
66.7
|
1.0
|
C1A
|
D:HEM201
|
3.0
|
68.3
|
1.0
|
C4B
|
D:HEM201
|
3.0
|
56.3
|
1.0
|
C4A
|
D:HEM201
|
3.0
|
70.3
|
1.0
|
C1B
|
D:HEM201
|
3.0
|
64.7
|
1.0
|
C4C
|
D:HEM201
|
3.1
|
60.0
|
1.0
|
CE
|
D:MET7
|
3.1
|
80.6
|
1.0
|
C1C
|
D:HEM201
|
3.1
|
55.6
|
1.0
|
CE1
|
D:HIS102
|
3.2
|
67.2
|
1.0
|
CD2
|
D:HIS102
|
3.2
|
65.6
|
1.0
|
CHA
|
D:HEM201
|
3.4
|
64.8
|
1.0
|
CHD
|
D:HEM201
|
3.4
|
66.9
|
1.0
|
CHB
|
D:HEM201
|
3.4
|
70.1
|
1.0
|
CHC
|
D:HEM201
|
3.4
|
54.5
|
1.0
|
CG
|
D:MET7
|
3.5
|
81.8
|
1.0
|
C3D
|
D:HEM201
|
4.1
|
75.1
|
1.0
|
C2D
|
D:HEM201
|
4.2
|
69.9
|
1.0
|
C2A
|
D:HEM201
|
4.2
|
75.9
|
1.0
|
C3A
|
D:HEM201
|
4.2
|
73.5
|
1.0
|
C2B
|
D:HEM201
|
4.3
|
62.7
|
1.0
|
C2C
|
D:HEM201
|
4.3
|
56.3
|
1.0
|
C3C
|
D:HEM201
|
4.3
|
57.5
|
1.0
|
ND1
|
D:HIS102
|
4.3
|
67.8
|
1.0
|
CB
|
D:MET7
|
4.3
|
78.6
|
1.0
|
C3B
|
D:HEM201
|
4.3
|
61.2
|
1.0
|
CG
|
D:HIS102
|
4.3
|
69.1
|
1.0
|
|
Reference:
L.A.Churchfield,
R.G.Alberstein,
L.M.Williamson,
F.A.Tezcan.
Determining the Structural and Energetic Basis of Allostery in A De Novo Designed Metalloprotein Assembly. J. Am. Chem. Soc. V. 140 10043 2018.
ISSN: ESSN 1520-5126
PubMed: 29996654
DOI: 10.1021/JACS.8B05812
Page generated: Tue Aug 6 16:59:57 2024
|