Iron in PDB 5ww7: Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Protein crystallography data
The structure of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer, PDB code: 5ww7
was solved by
S.M.Williams,
D.Chatterji,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.00 /
2.05
|
Space group
|
H 3 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.230,
90.230,
421.421,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
16.9 /
20.1
|
Other elements in 5ww7:
The structure of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
(pdb code 5ww7). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 9 binding sites of Iron where determined in the
Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer, PDB code: 5ww7:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Iron binding site 1 out
of 9 in 5ww7
Go back to
Iron Binding Sites List in 5ww7
Iron binding site 1 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
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 the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe201
b:47.2
occ:1.00
|
O
|
A:HOH373
|
2.2
|
25.4
|
1.0
|
OE2
|
A:GLU72
|
2.2
|
18.8
|
1.0
|
O
|
B:HOH307
|
2.2
|
23.8
|
1.0
|
NE2
|
B:HIS41
|
2.3
|
10.3
|
1.0
|
OD2
|
A:ASP68
|
2.4
|
16.9
|
1.0
|
OD1
|
A:ASP68
|
2.4
|
16.5
|
1.0
|
CG
|
A:ASP68
|
2.7
|
16.3
|
1.0
|
CD
|
A:GLU72
|
3.0
|
17.1
|
1.0
|
CE1
|
B:HIS41
|
3.3
|
10.5
|
1.0
|
CD2
|
B:HIS41
|
3.3
|
10.4
|
1.0
|
OE1
|
A:GLU72
|
3.5
|
17.5
|
1.0
|
NZ
|
B:LYS38
|
3.9
|
11.8
|
1.0
|
OD1
|
B:ASP57
|
3.9
|
13.4
|
1.0
|
O
|
B:HOH309
|
4.0
|
19.8
|
1.0
|
CG
|
A:GLU72
|
4.1
|
15.4
|
1.0
|
CB
|
A:ASP68
|
4.2
|
15.1
|
1.0
|
ND1
|
B:HIS41
|
4.4
|
10.6
|
1.0
|
CE1
|
B:HIS53
|
4.4
|
12.1
|
1.0
|
OD2
|
B:ASP57
|
4.4
|
13.1
|
1.0
|
CG
|
B:HIS41
|
4.5
|
10.6
|
1.0
|
NE2
|
B:HIS53
|
4.5
|
11.9
|
1.0
|
CG
|
B:ASP57
|
4.5
|
12.9
|
1.0
|
NE1
|
B:TRP42
|
4.5
|
10.5
|
1.0
|
CD1
|
B:TRP42
|
4.8
|
10.5
|
1.0
|
CE
|
B:LYS38
|
4.9
|
11.6
|
1.0
|
|
Iron binding site 2 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 2 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
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 the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe202
b:73.6
occ:0.60
|
O
|
C:HOH360
|
2.9
|
32.0
|
1.0
|
O
|
C:HOH352
|
3.1
|
34.2
|
1.0
|
OD1
|
A:ASP138
|
3.8
|
15.8
|
1.0
|
CB
|
A:ASP138
|
4.1
|
14.6
|
1.0
|
CG
|
A:ASP138
|
4.1
|
15.4
|
1.0
|
O
|
A:ASP138
|
4.1
|
13.0
|
1.0
|
OD1
|
C:ASP138
|
4.5
|
17.0
|
1.0
|
C
|
A:ASP138
|
4.6
|
13.4
|
1.0
|
CA
|
A:ASP138
|
4.7
|
13.8
|
1.0
|
OD2
|
A:ASP138
|
4.9
|
16.4
|
1.0
|
|
Iron binding site 3 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 3 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
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 the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe203
b:78.1
occ:0.70
|
OD2
|
A:ASP138
|
2.5
|
16.4
|
1.0
|
OD2
|
C:ASP138
|
2.6
|
18.2
|
1.0
|
FE
|
C:FE2202
|
2.7
|
75.6
|
0.8
|
O
|
A:HOH361
|
3.3
|
21.7
|
1.0
|
O
|
C:HOH348
|
3.3
|
29.1
|
1.0
|
CG
|
A:ASP138
|
3.4
|
15.4
|
1.0
|
CG
|
C:ASP138
|
3.4
|
16.8
|
1.0
|
OD1
|
C:ASP138
|
3.6
|
17.0
|
1.0
|
OD1
|
A:ASP138
|
3.6
|
15.8
|
1.0
|
O
|
C:HOH373
|
3.8
|
35.7
|
1.0
|
CE1
|
A:HIS141
|
3.9
|
10.9
|
1.0
|
CE1
|
C:HIS141
|
3.9
|
11.6
|
1.0
|
ND1
|
A:HIS141
|
4.0
|
10.8
|
1.0
|
ND1
|
C:HIS141
|
4.0
|
11.4
|
1.0
|
CB
|
C:ASP138
|
4.8
|
15.9
|
1.0
|
CB
|
A:ASP138
|
4.8
|
14.6
|
1.0
|
|
Iron binding site 4 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 4 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
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 the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe201
b:68.4
occ:1.00
|
OE2
|
B:GLU72
|
2.0
|
16.7
|
1.0
|
O
|
A:HOH301
|
2.1
|
17.1
|
1.0
|
NE2
|
A:HIS41
|
2.5
|
9.6
|
1.0
|
OD2
|
B:ASP68
|
2.6
|
17.9
|
1.0
|
OD1
|
B:ASP68
|
2.7
|
17.0
|
1.0
|
CG
|
B:ASP68
|
3.0
|
17.1
|
1.0
|
CD
|
B:GLU72
|
3.0
|
15.7
|
1.0
|
CE1
|
A:HIS41
|
3.4
|
9.8
|
1.0
|
OE1
|
B:GLU72
|
3.4
|
15.4
|
1.0
|
CD2
|
A:HIS41
|
3.6
|
9.7
|
1.0
|
NZ
|
A:LYS38
|
3.6
|
12.3
|
1.0
|
O
|
A:HOH322
|
3.7
|
28.1
|
1.0
|
OD1
|
A:ASP57
|
3.8
|
14.8
|
1.0
|
CG
|
B:GLU72
|
4.2
|
14.2
|
1.0
|
OD2
|
A:ASP57
|
4.4
|
14.1
|
1.0
|
CG
|
A:ASP57
|
4.4
|
13.9
|
1.0
|
CB
|
B:ASP68
|
4.5
|
15.5
|
1.0
|
NE2
|
A:HIS53
|
4.5
|
11.8
|
1.0
|
ND1
|
A:HIS41
|
4.5
|
9.8
|
1.0
|
CE1
|
A:HIS53
|
4.6
|
11.8
|
1.0
|
CG
|
A:HIS41
|
4.7
|
9.8
|
1.0
|
NE1
|
A:TRP42
|
4.7
|
10.2
|
1.0
|
CD1
|
A:TRP42
|
4.9
|
10.4
|
1.0
|
|
Iron binding site 5 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 5 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe201
b:47.1
occ:1.00
|
O
|
C:HOH367
|
2.1
|
25.6
|
1.0
|
OE2
|
C:GLU72
|
2.1
|
17.3
|
1.0
|
O
|
D:HOH306
|
2.3
|
17.5
|
1.0
|
NE2
|
D:HIS41
|
2.3
|
11.5
|
1.0
|
OD2
|
C:ASP68
|
2.5
|
17.4
|
1.0
|
OD1
|
C:ASP68
|
2.6
|
16.0
|
1.0
|
CG
|
C:ASP68
|
2.9
|
16.4
|
1.0
|
CD
|
C:GLU72
|
3.0
|
16.8
|
1.0
|
CD2
|
D:HIS41
|
3.2
|
11.4
|
1.0
|
CE1
|
D:HIS41
|
3.4
|
11.5
|
1.0
|
OE1
|
C:GLU72
|
3.4
|
17.1
|
1.0
|
NZ
|
D:LYS38
|
3.8
|
14.2
|
1.0
|
OD1
|
D:ASP57
|
3.9
|
14.7
|
1.0
|
O
|
D:HOH311
|
3.9
|
21.3
|
1.0
|
CG
|
C:GLU72
|
4.1
|
15.6
|
1.0
|
NE2
|
D:HIS53
|
4.4
|
12.7
|
1.0
|
CB
|
C:ASP68
|
4.4
|
15.4
|
1.0
|
CE1
|
D:HIS53
|
4.4
|
12.7
|
1.0
|
CG
|
D:HIS41
|
4.4
|
11.4
|
1.0
|
ND1
|
D:HIS41
|
4.4
|
11.3
|
1.0
|
CG
|
D:ASP57
|
4.6
|
14.1
|
1.0
|
NE1
|
D:TRP42
|
4.6
|
10.7
|
1.0
|
OD2
|
D:ASP57
|
4.6
|
14.1
|
1.0
|
CD1
|
D:TRP42
|
4.8
|
10.7
|
1.0
|
O
|
C:HOH363
|
4.9
|
43.2
|
1.0
|
O
|
D:HOH316
|
5.0
|
32.5
|
1.0
|
|
Iron binding site 6 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 6 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe202
b:75.6
occ:0.75
|
O
|
C:HOH373
|
2.5
|
35.7
|
1.0
|
FE
|
A:FE2203
|
2.7
|
78.1
|
0.7
|
O
|
C:HOH348
|
3.1
|
29.1
|
1.0
|
O
|
A:HOH361
|
3.2
|
21.7
|
1.0
|
OD2
|
C:ASP138
|
4.5
|
18.2
|
1.0
|
CE1
|
A:HIS141
|
4.6
|
10.9
|
1.0
|
OD2
|
A:ASP138
|
4.6
|
16.4
|
1.0
|
CE1
|
C:HIS141
|
4.7
|
11.6
|
1.0
|
OD1
|
C:ASP130
|
5.0
|
18.1
|
1.0
|
|
Iron binding site 7 out
of 9 in 5ww7
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Iron Binding Sites List in 5ww7
Iron binding site 7 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe201
b:49.5
occ:1.00
|
OE2
|
D:GLU72
|
2.1
|
15.6
|
1.0
|
NE2
|
C:HIS41
|
2.3
|
12.2
|
1.0
|
O
|
C:HOH301
|
2.3
|
18.8
|
1.0
|
OD2
|
D:ASP68
|
2.5
|
17.1
|
1.0
|
OD1
|
D:ASP68
|
2.5
|
17.2
|
1.0
|
CG
|
D:ASP68
|
2.8
|
17.0
|
1.0
|
CD
|
D:GLU72
|
3.0
|
15.1
|
1.0
|
CD2
|
C:HIS41
|
3.2
|
12.0
|
1.0
|
CE1
|
C:HIS41
|
3.3
|
12.2
|
1.0
|
OE1
|
D:GLU72
|
3.5
|
15.1
|
1.0
|
OD1
|
C:ASP57
|
3.8
|
16.0
|
1.0
|
NZ
|
C:LYS38
|
3.9
|
15.0
|
1.0
|
O
|
C:HOH327
|
3.9
|
18.3
|
1.0
|
CG
|
D:GLU72
|
4.1
|
13.9
|
1.0
|
CB
|
D:ASP68
|
4.3
|
15.7
|
1.0
|
CE1
|
C:HIS53
|
4.3
|
13.1
|
1.0
|
CG
|
C:HIS41
|
4.4
|
12.1
|
1.0
|
ND1
|
C:HIS41
|
4.4
|
12.0
|
1.0
|
NE2
|
C:HIS53
|
4.4
|
13.0
|
1.0
|
CG
|
C:ASP57
|
4.5
|
15.1
|
1.0
|
OD2
|
C:ASP57
|
4.5
|
15.1
|
1.0
|
NE1
|
C:TRP42
|
4.5
|
12.9
|
1.0
|
CD1
|
C:TRP42
|
4.7
|
12.7
|
1.0
|
CE
|
C:LYS38
|
4.8
|
15.0
|
1.0
|
|
Iron binding site 8 out
of 9 in 5ww7
Go back to
Iron Binding Sites List in 5ww7
Iron binding site 8 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe202
b:87.4
occ:0.25
|
O
|
D:HOH303
|
2.5
|
45.0
|
1.0
|
OD1
|
D:ASP138
|
2.8
|
15.2
|
0.4
|
OD2
|
D:ASP138
|
3.4
|
15.1
|
0.4
|
CG
|
D:ASP138
|
3.4
|
14.9
|
0.4
|
O
|
D:HOH369
|
3.9
|
38.1
|
1.0
|
OD1
|
D:ASP138
|
4.1
|
14.4
|
0.6
|
CG
|
D:ASP138
|
4.6
|
14.1
|
0.6
|
CB
|
D:ASP138
|
4.7
|
14.2
|
0.6
|
CB
|
D:ASP138
|
4.9
|
14.6
|
0.4
|
O
|
D:ASP138
|
5.0
|
13.4
|
1.0
|
|
Iron binding site 9 out
of 9 in 5ww7
Go back to
Iron Binding Sites List in 5ww7
Iron binding site 9 out
of 9 in the Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 9 of Crystal Structure of the Second Dna-Binding Protein Under Starvation From Mycobacterium Smegmatis Soaked with Iron in the Ratio of 360 Iron Atoms Per Dodecamer within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe203
b:66.6
occ:0.15
|
O
|
D:HOH360
|
3.0
|
38.1
|
1.0
|
O
|
D:HOH312
|
3.1
|
28.7
|
1.0
|
OD2
|
D:ASP138
|
4.4
|
14.4
|
0.6
|
CE1
|
D:HIS141
|
4.5
|
12.9
|
1.0
|
|
Reference:
S.M.Williams,
D.Chatterji.
Flexible Aspartates Propel Iron to the Ferroxidation Sites Along Pathways Stabilized By A Conserved Arginine in Dps Proteins From Mycobacterium Smegmatis Metallomics V. 9 685 2017.
ISSN: ESSN 1756-591X
PubMed: 28418062
DOI: 10.1039/C7MT00008A
Page generated: Tue Aug 6 11:23:06 2024
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