Iron in PDB 3hrd: Crystal Structure of Nicotinate Dehydrogenase
Protein crystallography data
The structure of Crystal Structure of Nicotinate Dehydrogenase, PDB code: 3hrd
was solved by
N.Wagener,
A.J.Pierik,
R.Hille,
H.Dobbek,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.43 /
2.20
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
97.069,
71.700,
214.485,
90.00,
90.23,
90.00
|
R / Rfree (%)
|
21.3 /
25.1
|
Other elements in 3hrd:
The structure of Crystal Structure of Nicotinate Dehydrogenase also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Nicotinate Dehydrogenase
(pdb code 3hrd). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
Crystal Structure of Nicotinate Dehydrogenase, PDB code: 3hrd:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 1 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe907
b:13.6
occ:1.00
|
FE1
|
D:FES907
|
0.0
|
13.6
|
1.0
|
S1
|
D:FES907
|
2.3
|
11.3
|
1.0
|
S2
|
D:FES907
|
2.3
|
10.2
|
1.0
|
SG
|
D:CYS101
|
2.3
|
13.3
|
1.0
|
SG
|
D:CYS138
|
2.4
|
14.3
|
1.0
|
FE2
|
D:FES907
|
2.7
|
13.2
|
1.0
|
CB
|
D:CYS101
|
3.3
|
14.6
|
1.0
|
CB
|
D:CYS138
|
3.3
|
7.7
|
1.0
|
N
|
D:CYS101
|
3.5
|
14.0
|
1.0
|
O
|
A:HOH510
|
3.7
|
15.3
|
1.0
|
CA
|
D:CYS101
|
3.8
|
12.1
|
1.0
|
N
|
D:GLY102
|
4.0
|
13.6
|
1.0
|
N
|
D:CYS138
|
4.2
|
10.8
|
1.0
|
SG
|
D:CYS136
|
4.2
|
10.7
|
1.0
|
C
|
D:CYS101
|
4.3
|
12.1
|
1.0
|
CA
|
D:CYS138
|
4.4
|
11.4
|
1.0
|
N
|
D:TYR103
|
4.5
|
13.3
|
1.0
|
C
|
D:GLN100
|
4.7
|
14.0
|
1.0
|
CB
|
D:GLN100
|
4.7
|
15.9
|
1.0
|
SG
|
D:CYS104
|
4.8
|
13.4
|
1.0
|
N
|
D:ARG137
|
4.9
|
11.5
|
1.0
|
N
|
D:CYS104
|
5.0
|
13.2
|
1.0
|
CA
|
D:GLY102
|
5.0
|
12.6
|
1.0
|
|
Iron binding site 2 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 2 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe907
b:13.2
occ:1.00
|
FE2
|
D:FES907
|
0.0
|
13.2
|
1.0
|
S1
|
D:FES907
|
2.2
|
11.3
|
1.0
|
S2
|
D:FES907
|
2.3
|
10.2
|
1.0
|
SG
|
D:CYS136
|
2.3
|
10.7
|
1.0
|
SG
|
D:CYS104
|
2.4
|
13.4
|
1.0
|
FE1
|
D:FES907
|
2.7
|
13.6
|
1.0
|
CB
|
D:CYS104
|
3.4
|
14.2
|
1.0
|
CB
|
D:CYS136
|
3.4
|
9.7
|
1.0
|
CA
|
D:CYS136
|
3.8
|
11.2
|
1.0
|
N
|
D:CYS104
|
4.2
|
13.2
|
1.0
|
N
|
D:ARG137
|
4.3
|
11.5
|
1.0
|
CA
|
D:CYS104
|
4.4
|
12.4
|
1.0
|
CB
|
D:CYS138
|
4.4
|
7.7
|
1.0
|
N
|
D:CYS138
|
4.5
|
10.8
|
1.0
|
SG
|
D:CYS138
|
4.5
|
14.3
|
1.0
|
C
|
D:CYS136
|
4.5
|
11.5
|
1.0
|
SG
|
D:CYS101
|
4.6
|
13.3
|
1.0
|
O
|
D:HOH205
|
4.6
|
15.5
|
1.0
|
CG2
|
D:THR139
|
4.7
|
7.7
|
1.0
|
O
|
D:LEU135
|
4.9
|
11.9
|
1.0
|
CD1
|
D:ILE144
|
4.9
|
14.5
|
1.0
|
N
|
D:THR139
|
5.0
|
12.6
|
1.0
|
|
Iron binding site 3 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 3 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe908
b:15.3
occ:1.00
|
FE1
|
D:FES908
|
0.0
|
15.3
|
1.0
|
S1
|
D:FES908
|
2.2
|
11.7
|
1.0
|
S2
|
D:FES908
|
2.2
|
12.9
|
1.0
|
SG
|
D:CYS42
|
2.4
|
12.4
|
1.0
|
SG
|
D:CYS47
|
2.4
|
13.4
|
1.0
|
FE2
|
D:FES908
|
2.7
|
15.5
|
1.0
|
N
|
D:CYS42
|
3.4
|
10.7
|
1.0
|
N
|
D:CYS47
|
3.5
|
13.4
|
1.0
|
CB
|
D:CYS42
|
3.5
|
8.8
|
1.0
|
CB
|
D:CYS47
|
3.5
|
10.9
|
1.0
|
N
|
D:GLY48
|
3.8
|
14.4
|
1.0
|
CA
|
D:CYS47
|
3.9
|
13.5
|
1.0
|
N
|
D:SER43
|
3.9
|
10.0
|
1.0
|
CA
|
D:CYS42
|
3.9
|
11.4
|
1.0
|
N
|
D:GLY41
|
4.2
|
11.6
|
1.0
|
C
|
D:CYS47
|
4.2
|
13.7
|
1.0
|
C
|
D:GLY41
|
4.3
|
11.9
|
1.0
|
N
|
D:GLU46
|
4.3
|
16.1
|
1.0
|
C
|
D:CYS42
|
4.3
|
11.5
|
1.0
|
N
|
D:GLY45
|
4.4
|
17.2
|
1.0
|
SG
|
D:CYS62
|
4.5
|
13.7
|
1.0
|
N
|
D:ALA49
|
4.5
|
12.8
|
1.0
|
CA
|
D:GLY41
|
4.5
|
10.2
|
1.0
|
C
|
D:GLU46
|
4.5
|
14.9
|
1.0
|
N
|
D:GLU44
|
4.6
|
17.0
|
1.0
|
C
|
D:GLY45
|
4.6
|
16.2
|
1.0
|
SG
|
D:CYS50
|
4.7
|
12.7
|
1.0
|
CA
|
D:GLY45
|
4.7
|
16.2
|
1.0
|
CA
|
D:GLY48
|
4.8
|
13.4
|
1.0
|
CA
|
D:SER43
|
4.9
|
13.4
|
1.0
|
CA
|
D:GLU46
|
4.9
|
16.1
|
1.0
|
|
Iron binding site 4 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 4 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe908
b:15.5
occ:1.00
|
FE2
|
D:FES908
|
0.0
|
15.5
|
1.0
|
S1
|
D:FES908
|
2.2
|
11.7
|
1.0
|
S2
|
D:FES908
|
2.3
|
12.9
|
1.0
|
SG
|
D:CYS50
|
2.3
|
12.7
|
1.0
|
SG
|
D:CYS62
|
2.4
|
13.7
|
1.0
|
FE1
|
D:FES908
|
2.7
|
15.3
|
1.0
|
CB
|
D:CYS62
|
3.2
|
13.7
|
1.0
|
CB
|
D:CYS50
|
3.4
|
11.3
|
1.0
|
N
|
D:GLY45
|
4.1
|
17.2
|
1.0
|
N
|
D:CYS62
|
4.2
|
13.7
|
1.0
|
N
|
D:CYS50
|
4.3
|
12.9
|
1.0
|
CA
|
D:CYS62
|
4.3
|
13.3
|
1.0
|
CA
|
D:GLY45
|
4.4
|
16.2
|
1.0
|
CB
|
D:THR60
|
4.4
|
13.1
|
1.0
|
SG
|
D:CYS42
|
4.4
|
12.4
|
1.0
|
CG2
|
D:THR60
|
4.4
|
9.2
|
1.0
|
CA
|
D:CYS50
|
4.5
|
11.6
|
1.0
|
N
|
D:SER43
|
4.6
|
10.0
|
1.0
|
SG
|
D:CYS47
|
4.7
|
13.4
|
1.0
|
N
|
D:GLU44
|
4.9
|
17.0
|
1.0
|
N
|
D:GLY48
|
4.9
|
14.4
|
1.0
|
CA
|
D:SER43
|
4.9
|
13.4
|
1.0
|
CA
|
D:THR60
|
5.0
|
13.3
|
1.0
|
|
Iron binding site 5 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 5 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe907
b:31.6
occ:1.00
|
FE1
|
H:FES907
|
0.0
|
31.6
|
1.0
|
S2
|
H:FES907
|
2.2
|
27.8
|
1.0
|
S1
|
H:FES907
|
2.2
|
29.4
|
1.0
|
SG
|
H:CYS104
|
2.3
|
25.1
|
1.0
|
SG
|
H:CYS136
|
2.6
|
36.0
|
1.0
|
FE2
|
H:FES907
|
2.7
|
30.2
|
1.0
|
CB
|
H:CYS136
|
3.3
|
34.8
|
1.0
|
CB
|
H:CYS104
|
3.3
|
29.3
|
1.0
|
CA
|
H:CYS136
|
3.7
|
34.9
|
1.0
|
N
|
H:CYS104
|
4.2
|
29.1
|
1.0
|
N
|
H:ARG137
|
4.2
|
35.1
|
1.0
|
CB
|
H:CYS138
|
4.4
|
31.3
|
1.0
|
CA
|
H:CYS104
|
4.4
|
28.4
|
1.0
|
C
|
H:CYS136
|
4.5
|
35.5
|
1.0
|
N
|
H:CYS138
|
4.5
|
33.7
|
1.0
|
SG
|
H:CYS138
|
4.5
|
28.4
|
1.0
|
SG
|
H:CYS101
|
4.6
|
26.9
|
1.0
|
O
|
H:LEU135
|
4.9
|
34.4
|
1.0
|
N
|
H:CYS136
|
5.0
|
34.7
|
1.0
|
CA
|
H:CYS138
|
5.0
|
34.4
|
1.0
|
|
Iron binding site 6 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 6 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe907
b:30.2
occ:1.00
|
FE2
|
H:FES907
|
0.0
|
30.2
|
1.0
|
S1
|
H:FES907
|
2.2
|
29.4
|
1.0
|
S2
|
H:FES907
|
2.2
|
27.8
|
1.0
|
SG
|
H:CYS138
|
2.4
|
28.4
|
1.0
|
SG
|
H:CYS101
|
2.5
|
26.9
|
1.0
|
FE1
|
H:FES907
|
2.7
|
31.6
|
1.0
|
CB
|
H:CYS101
|
3.1
|
28.5
|
1.0
|
CB
|
H:CYS138
|
3.2
|
31.3
|
1.0
|
N
|
H:CYS101
|
3.6
|
29.9
|
1.0
|
CA
|
H:CYS101
|
3.8
|
28.8
|
1.0
|
N
|
H:GLY102
|
4.0
|
29.9
|
1.0
|
N
|
H:CYS138
|
4.1
|
33.7
|
1.0
|
C
|
H:CYS101
|
4.3
|
30.0
|
1.0
|
SG
|
H:CYS136
|
4.3
|
36.0
|
1.0
|
CA
|
H:CYS138
|
4.3
|
34.4
|
1.0
|
N
|
H:TYR103
|
4.5
|
30.1
|
1.0
|
SG
|
H:CYS104
|
4.7
|
25.1
|
1.0
|
N
|
H:ARG137
|
4.7
|
35.1
|
1.0
|
CB
|
H:GLN100
|
4.7
|
29.7
|
1.0
|
C
|
H:GLN100
|
4.8
|
29.4
|
1.0
|
|
Iron binding site 7 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 7 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe908
b:36.2
occ:1.00
|
FE1
|
H:FES908
|
0.0
|
36.2
|
1.0
|
S1
|
H:FES908
|
2.1
|
37.6
|
1.0
|
S2
|
H:FES908
|
2.2
|
37.3
|
1.0
|
SG
|
H:CYS47
|
2.4
|
34.3
|
1.0
|
SG
|
H:CYS42
|
2.4
|
33.0
|
1.0
|
FE2
|
H:FES908
|
2.6
|
36.6
|
1.0
|
N
|
H:CYS42
|
3.4
|
32.3
|
1.0
|
N
|
H:CYS47
|
3.6
|
36.3
|
1.0
|
CB
|
H:CYS42
|
3.7
|
34.2
|
1.0
|
CB
|
H:CYS47
|
3.7
|
35.0
|
1.0
|
N
|
H:SER43
|
3.9
|
37.3
|
1.0
|
N
|
H:GLY48
|
3.9
|
32.3
|
1.0
|
CA
|
H:CYS42
|
4.0
|
34.7
|
1.0
|
N
|
H:GLY41
|
4.0
|
29.4
|
1.0
|
CA
|
H:CYS47
|
4.1
|
34.1
|
1.0
|
N
|
H:GLU46
|
4.2
|
39.6
|
1.0
|
C
|
H:GLY41
|
4.2
|
30.8
|
1.0
|
N
|
H:GLY45
|
4.3
|
41.2
|
1.0
|
C
|
H:CYS42
|
4.4
|
36.1
|
1.0
|
CA
|
H:GLY41
|
4.4
|
29.8
|
1.0
|
C
|
H:CYS47
|
4.4
|
32.6
|
1.0
|
SG
|
H:CYS62
|
4.4
|
41.7
|
1.0
|
N
|
H:ALA49
|
4.6
|
31.3
|
1.0
|
CA
|
H:GLY45
|
4.6
|
40.1
|
1.0
|
C
|
H:GLU46
|
4.6
|
38.4
|
1.0
|
C
|
H:GLY45
|
4.6
|
39.6
|
1.0
|
N
|
H:GLU44
|
4.7
|
42.0
|
1.0
|
SG
|
H:CYS50
|
4.7
|
33.5
|
1.0
|
CA
|
H:GLU46
|
4.8
|
38.8
|
1.0
|
CA
|
H:GLY48
|
4.9
|
31.6
|
1.0
|
CA
|
H:SER43
|
4.9
|
39.8
|
1.0
|
N
|
H:CYS50
|
4.9
|
30.1
|
1.0
|
|
Iron binding site 8 out
of 8 in 3hrd
Go back to
Iron Binding Sites List in 3hrd
Iron binding site 8 out
of 8 in the Crystal Structure of Nicotinate Dehydrogenase
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 Nicotinate Dehydrogenase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe908
b:36.6
occ:1.00
|
FE2
|
H:FES908
|
0.0
|
36.6
|
1.0
|
S1
|
H:FES908
|
2.2
|
37.6
|
1.0
|
S2
|
H:FES908
|
2.2
|
37.3
|
1.0
|
SG
|
H:CYS50
|
2.4
|
33.5
|
1.0
|
SG
|
H:CYS62
|
2.5
|
41.7
|
1.0
|
FE1
|
H:FES908
|
2.6
|
36.2
|
1.0
|
CB
|
H:CYS62
|
3.1
|
38.0
|
1.0
|
CB
|
H:CYS50
|
3.4
|
29.8
|
1.0
|
N
|
H:GLY45
|
4.0
|
41.2
|
1.0
|
CA
|
H:GLY45
|
4.1
|
40.1
|
1.0
|
N
|
H:CYS62
|
4.2
|
35.6
|
1.0
|
CA
|
H:CYS62
|
4.3
|
36.7
|
1.0
|
N
|
H:CYS50
|
4.3
|
30.1
|
1.0
|
SG
|
H:CYS42
|
4.4
|
33.0
|
1.0
|
CA
|
H:CYS50
|
4.4
|
30.7
|
1.0
|
CB
|
H:THR60
|
4.5
|
38.9
|
1.0
|
SG
|
H:CYS47
|
4.6
|
34.3
|
1.0
|
N
|
H:SER43
|
4.7
|
37.3
|
1.0
|
CG2
|
H:THR60
|
4.7
|
36.9
|
1.0
|
C
|
H:GLY45
|
4.8
|
39.6
|
1.0
|
N
|
H:GLY48
|
4.9
|
32.3
|
1.0
|
N
|
H:GLU44
|
5.0
|
42.0
|
1.0
|
CA
|
H:SER43
|
5.0
|
39.8
|
1.0
|
|
Reference:
N.Wagener,
A.J.Pierik,
A.Ibdah,
R.Hille,
H.Dobbek.
The Mo-Se Active Site of Nicotinate Dehydrogenase Proc.Natl.Acad.Sci.Usa V. 106 11055 2009.
ISSN: ISSN 0027-8424
PubMed: 19549881
DOI: 10.1073/PNAS.0902210106
Page generated: Sun Aug 4 11:45:34 2024
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