Iron in PDB 3ml1: Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
Enzymatic activity of Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
All present enzymatic activity of Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator:
1.7.99.4;
1.9.6.1;
Protein crystallography data
The structure of Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator, PDB code: 3ml1
was solved by
C.Coelho,
J.Trincao,
M.J.Romao,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
35.48 /
1.60
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
142.202,
82.384,
96.837,
90.00,
100.72,
90.00
|
R / Rfree (%)
|
15.7 /
19
|
Other elements in 3ml1:
The structure of Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
(pdb code 3ml1). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator, PDB code: 3ml1:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 3ml1
Go back to
Iron Binding Sites List in 3ml1
Iron binding site 1 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1801
b:9.3
occ:1.00
|
FE1
|
A:SF41801
|
0.0
|
9.3
|
1.0
|
S2
|
A:SF41801
|
2.2
|
8.8
|
1.0
|
S4
|
A:SF41801
|
2.3
|
8.6
|
1.0
|
S3
|
A:SF41801
|
2.3
|
8.7
|
1.0
|
SG
|
A:CYS22
|
2.3
|
7.5
|
1.0
|
FE3
|
A:SF41801
|
2.7
|
9.0
|
1.0
|
FE4
|
A:SF41801
|
2.7
|
9.5
|
1.0
|
FE2
|
A:SF41801
|
2.7
|
10.0
|
1.0
|
CB
|
A:CYS22
|
3.5
|
6.9
|
1.0
|
N
|
A:CYS22
|
3.6
|
7.9
|
1.0
|
S1
|
A:SF41801
|
3.8
|
9.0
|
1.0
|
CA
|
A:CYS22
|
3.9
|
6.3
|
1.0
|
O
|
A:HOH803
|
3.9
|
7.3
|
1.0
|
CB
|
A:THR24
|
4.0
|
7.3
|
1.0
|
O
|
A:CYS22
|
4.1
|
6.9
|
1.0
|
OG1
|
A:THR24
|
4.2
|
7.3
|
1.0
|
C
|
A:CYS22
|
4.3
|
7.7
|
1.0
|
CD
|
A:PRO194
|
4.6
|
5.8
|
1.0
|
SG
|
A:CYS54
|
4.7
|
7.6
|
1.0
|
SG
|
A:CYS26
|
4.7
|
9.0
|
1.0
|
SG
|
A:CYS19
|
4.7
|
8.7
|
1.0
|
C
|
A:PHE21
|
4.8
|
8.6
|
1.0
|
N
|
A:THR24
|
4.8
|
6.5
|
1.0
|
CG2
|
A:THR24
|
4.9
|
9.7
|
1.0
|
CB
|
A:PHE21
|
5.0
|
8.9
|
1.0
|
CA
|
A:THR24
|
5.0
|
6.6
|
1.0
|
N
|
A:GLY25
|
5.0
|
8.3
|
1.0
|
|
Iron binding site 2 out
of 6 in 3ml1
Go back to
Iron Binding Sites List in 3ml1
Iron binding site 2 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1801
b:10.0
occ:1.00
|
FE2
|
A:SF41801
|
0.0
|
10.0
|
1.0
|
S1
|
A:SF41801
|
2.2
|
9.0
|
1.0
|
S4
|
A:SF41801
|
2.3
|
8.6
|
1.0
|
S3
|
A:SF41801
|
2.3
|
8.7
|
1.0
|
SG
|
A:CYS54
|
2.4
|
7.6
|
1.0
|
FE4
|
A:SF41801
|
2.7
|
9.5
|
1.0
|
FE3
|
A:SF41801
|
2.7
|
9.0
|
1.0
|
FE1
|
A:SF41801
|
2.7
|
9.3
|
1.0
|
CB
|
A:CYS54
|
3.5
|
8.1
|
1.0
|
N
|
A:CYS54
|
3.7
|
8.7
|
1.0
|
S2
|
A:SF41801
|
3.8
|
8.8
|
1.0
|
CA
|
A:CYS54
|
4.1
|
8.8
|
1.0
|
N
|
A:GLY57
|
4.4
|
7.4
|
1.0
|
O
|
A:HOH803
|
4.5
|
7.3
|
1.0
|
NZ
|
A:LYS56
|
4.5
|
7.6
|
1.0
|
CG
|
A:PRO194
|
4.6
|
7.0
|
1.0
|
CD
|
A:PRO194
|
4.6
|
5.8
|
1.0
|
C
|
A:CYS54
|
4.6
|
8.3
|
1.0
|
SG
|
A:CYS22
|
4.7
|
7.5
|
1.0
|
O
|
A:CYS54
|
4.7
|
8.3
|
1.0
|
C
|
A:ASN53
|
4.8
|
8.1
|
1.0
|
SG
|
A:CYS26
|
4.8
|
9.0
|
1.0
|
CA
|
A:GLY57
|
4.8
|
7.8
|
1.0
|
SG
|
A:CYS19
|
4.9
|
8.7
|
1.0
|
CB
|
A:PRO194
|
4.9
|
6.9
|
1.0
|
CE
|
A:LYS56
|
4.9
|
9.4
|
1.0
|
|
Iron binding site 3 out
of 6 in 3ml1
Go back to
Iron Binding Sites List in 3ml1
Iron binding site 3 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1801
b:9.0
occ:1.00
|
FE3
|
A:SF41801
|
0.0
|
9.0
|
1.0
|
S4
|
A:SF41801
|
2.2
|
8.6
|
1.0
|
S2
|
A:SF41801
|
2.2
|
8.8
|
1.0
|
S1
|
A:SF41801
|
2.3
|
9.0
|
1.0
|
SG
|
A:CYS26
|
2.3
|
9.0
|
1.0
|
FE4
|
A:SF41801
|
2.6
|
9.5
|
1.0
|
FE1
|
A:SF41801
|
2.7
|
9.3
|
1.0
|
FE2
|
A:SF41801
|
2.7
|
10.0
|
1.0
|
CB
|
A:CYS26
|
3.3
|
7.9
|
1.0
|
S3
|
A:SF41801
|
3.8
|
8.7
|
1.0
|
N
|
A:CYS26
|
4.1
|
8.5
|
1.0
|
CA
|
A:CYS26
|
4.3
|
7.8
|
1.0
|
CG1
|
A:ILE195
|
4.3
|
14.2
|
1.0
|
CB
|
A:THR24
|
4.4
|
7.3
|
1.0
|
CG2
|
A:THR24
|
4.4
|
9.7
|
1.0
|
CB
|
A:ILE195
|
4.5
|
7.1
|
1.0
|
SG
|
A:CYS19
|
4.7
|
8.7
|
1.0
|
CB
|
A:CYS19
|
4.7
|
8.5
|
1.0
|
SG
|
A:CYS22
|
4.7
|
7.5
|
1.0
|
N
|
A:CYS54
|
4.7
|
8.7
|
1.0
|
ND2
|
A:ASN53
|
4.7
|
14.2
|
1.0
|
SG
|
A:CYS54
|
4.9
|
7.6
|
1.0
|
CA
|
A:ASN53
|
5.0
|
7.9
|
1.0
|
|
Iron binding site 4 out
of 6 in 3ml1
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Iron Binding Sites List in 3ml1
Iron binding site 4 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1801
b:9.5
occ:1.00
|
FE4
|
A:SF41801
|
0.0
|
9.5
|
1.0
|
S3
|
A:SF41801
|
2.2
|
8.7
|
1.0
|
S2
|
A:SF41801
|
2.3
|
8.8
|
1.0
|
S1
|
A:SF41801
|
2.3
|
9.0
|
1.0
|
SG
|
A:CYS19
|
2.4
|
8.7
|
1.0
|
FE3
|
A:SF41801
|
2.6
|
9.0
|
1.0
|
FE2
|
A:SF41801
|
2.7
|
10.0
|
1.0
|
FE1
|
A:SF41801
|
2.7
|
9.3
|
1.0
|
CB
|
A:CYS19
|
3.2
|
8.5
|
1.0
|
S4
|
A:SF41801
|
3.8
|
8.6
|
1.0
|
CB
|
A:PHE21
|
4.2
|
8.9
|
1.0
|
N
|
A:CYS22
|
4.3
|
7.9
|
1.0
|
CA
|
A:GLY57
|
4.4
|
7.8
|
1.0
|
N
|
A:GLY57
|
4.5
|
7.4
|
1.0
|
SG
|
A:CYS26
|
4.6
|
9.0
|
1.0
|
CB
|
A:CYS26
|
4.7
|
7.9
|
1.0
|
SG
|
A:CYS54
|
4.7
|
7.6
|
1.0
|
CA
|
A:CYS19
|
4.7
|
8.6
|
1.0
|
N
|
A:PHE21
|
4.8
|
7.1
|
1.0
|
CA
|
A:PHE21
|
4.8
|
7.5
|
1.0
|
C
|
A:PHE21
|
4.8
|
8.6
|
1.0
|
SG
|
A:CYS22
|
4.8
|
7.5
|
1.0
|
CD1
|
A:PHE21
|
4.9
|
8.0
|
1.0
|
|
Iron binding site 5 out
of 6 in 3ml1
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Iron Binding Sites List in 3ml1
Iron binding site 5 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe1128
b:12.0
occ:1.00
|
FE
|
B:HEC1128
|
0.0
|
12.0
|
1.0
|
NA
|
B:HEC1128
|
2.0
|
11.8
|
1.0
|
NB
|
B:HEC1128
|
2.0
|
9.3
|
1.0
|
NC
|
B:HEC1128
|
2.0
|
9.9
|
1.0
|
ND
|
B:HEC1128
|
2.1
|
11.4
|
1.0
|
NE2
|
B:HIS62
|
2.1
|
11.2
|
1.0
|
NE2
|
B:HIS44
|
2.1
|
12.1
|
1.0
|
C4A
|
B:HEC1128
|
3.0
|
13.3
|
1.0
|
CE1
|
B:HIS62
|
3.0
|
11.5
|
1.0
|
C1D
|
B:HEC1128
|
3.0
|
15.8
|
1.0
|
C1A
|
B:HEC1128
|
3.0
|
13.3
|
1.0
|
C1B
|
B:HEC1128
|
3.0
|
12.4
|
1.0
|
CE1
|
B:HIS44
|
3.1
|
12.0
|
1.0
|
C4B
|
B:HEC1128
|
3.1
|
9.9
|
1.0
|
C4D
|
B:HEC1128
|
3.1
|
12.7
|
1.0
|
C4C
|
B:HEC1128
|
3.1
|
16.3
|
1.0
|
C1C
|
B:HEC1128
|
3.1
|
11.1
|
1.0
|
CD2
|
B:HIS44
|
3.1
|
13.1
|
1.0
|
CD2
|
B:HIS62
|
3.1
|
10.8
|
1.0
|
CHB
|
B:HEC1128
|
3.4
|
11.0
|
1.0
|
CHD
|
B:HEC1128
|
3.4
|
15.8
|
1.0
|
CHA
|
B:HEC1128
|
3.4
|
15.6
|
1.0
|
CHC
|
B:HEC1128
|
3.5
|
11.0
|
1.0
|
ND1
|
B:HIS62
|
4.2
|
11.3
|
1.0
|
ND1
|
B:HIS44
|
4.2
|
13.5
|
1.0
|
C3A
|
B:HEC1128
|
4.2
|
12.7
|
1.0
|
CG
|
B:HIS44
|
4.2
|
13.6
|
1.0
|
C2A
|
B:HEC1128
|
4.2
|
14.5
|
1.0
|
CG
|
B:HIS62
|
4.3
|
10.9
|
1.0
|
C2D
|
B:HEC1128
|
4.3
|
16.4
|
1.0
|
C2B
|
B:HEC1128
|
4.3
|
10.8
|
1.0
|
C3B
|
B:HEC1128
|
4.3
|
10.2
|
1.0
|
C3C
|
B:HEC1128
|
4.3
|
13.3
|
1.0
|
C3D
|
B:HEC1128
|
4.3
|
15.9
|
1.0
|
C2C
|
B:HEC1128
|
4.3
|
12.1
|
1.0
|
CG2
|
B:ILE42
|
4.6
|
10.6
|
1.0
|
|
Iron binding site 6 out
of 6 in 3ml1
Go back to
Iron Binding Sites List in 3ml1
Iron binding site 6 out
of 6 in the Crystal Structure of the Periplasmic Nitrate Reductase From Cupriavidus Necator
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 Periplasmic Nitrate Reductase From Cupriavidus Necator within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe1129
b:9.0
occ:1.00
|
FE
|
B:HEC1129
|
0.0
|
9.0
|
1.0
|
NC
|
B:HEC1129
|
2.0
|
7.0
|
1.0
|
NB
|
B:HEC1129
|
2.0
|
6.0
|
1.0
|
NE2
|
B:HIS102
|
2.0
|
8.1
|
1.0
|
NE2
|
B:HIS79
|
2.0
|
8.7
|
1.0
|
NA
|
B:HEC1129
|
2.1
|
9.5
|
1.0
|
ND
|
B:HEC1129
|
2.1
|
9.1
|
1.0
|
CD2
|
B:HIS102
|
3.0
|
7.7
|
1.0
|
CE1
|
B:HIS79
|
3.0
|
13.0
|
1.0
|
C1D
|
B:HEC1129
|
3.0
|
8.6
|
1.0
|
C1B
|
B:HEC1129
|
3.0
|
8.4
|
1.0
|
CE1
|
B:HIS102
|
3.0
|
8.6
|
1.0
|
C4B
|
B:HEC1129
|
3.0
|
9.4
|
1.0
|
C4C
|
B:HEC1129
|
3.0
|
9.1
|
1.0
|
C4A
|
B:HEC1129
|
3.0
|
10.3
|
1.0
|
C1A
|
B:HEC1129
|
3.1
|
11.0
|
1.0
|
CD2
|
B:HIS79
|
3.1
|
8.5
|
1.0
|
C1C
|
B:HEC1129
|
3.1
|
7.5
|
1.0
|
C4D
|
B:HEC1129
|
3.1
|
9.9
|
1.0
|
CHB
|
B:HEC1129
|
3.4
|
9.2
|
1.0
|
CHD
|
B:HEC1129
|
3.4
|
8.8
|
1.0
|
CHA
|
B:HEC1129
|
3.5
|
10.6
|
1.0
|
CHC
|
B:HEC1129
|
3.5
|
8.0
|
1.0
|
ND1
|
B:HIS102
|
4.1
|
8.4
|
1.0
|
ND1
|
B:HIS79
|
4.1
|
10.9
|
1.0
|
CG
|
B:HIS102
|
4.1
|
7.9
|
1.0
|
CG
|
B:HIS79
|
4.2
|
9.8
|
1.0
|
C2B
|
B:HEC1129
|
4.2
|
8.4
|
1.0
|
C3C
|
B:HEC1129
|
4.2
|
7.2
|
1.0
|
C2D
|
B:HEC1129
|
4.2
|
9.3
|
1.0
|
C2C
|
B:HEC1129
|
4.2
|
7.8
|
1.0
|
C2A
|
B:HEC1129
|
4.3
|
10.7
|
1.0
|
C3B
|
B:HEC1129
|
4.3
|
8.6
|
1.0
|
C3A
|
B:HEC1129
|
4.3
|
12.0
|
1.0
|
C3D
|
B:HEC1129
|
4.3
|
7.4
|
1.0
|
NH1
|
B:ARG95
|
4.5
|
17.5
|
1.0
|
|
Reference:
C.Coelho,
P.J.Gonzalez,
J.J.G.Moura,
I.Moura,
J.Trincao,
M.J.Romao.
The Crystal Structure of Cupriavidus Necator Nitrate Reductase in Oxidized and Partially Reduced States J.Mol.Biol. V. 408 932 2011.
ISSN: ISSN 0022-2836
PubMed: 21419779
DOI: 10.1016/J.JMB.2011.03.016
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