Nickel in PDB 4upv: Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
Enzymatic activity of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
All present enzymatic activity of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant:
1.12.2.1;
Protein crystallography data
The structure of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant, PDB code: 4upv
was solved by
A.Volbeda,
L.Martin,
E.Barbier,
O.Gutierrez-Sanz,
A.L.Delacey,
P.P.Liebgott,
S.Dementin,
M.Rousset,
J.C.Fontecilla-Camps,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.00 /
1.52
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
64.690,
100.850,
116.700,
90.00,
105.96,
90.00
|
R / Rfree (%)
|
12.001 /
15.39
|
Other elements in 4upv:
The structure of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant also contains other interesting chemical elements:
Nickel Binding Sites:
The binding sites of Nickel atom in the Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
(pdb code 4upv). This binding sites where shown within
5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the
Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant, PDB code: 4upv:
Jump to Nickel binding site number:
1;
2;
3;
4;
Nickel binding site 1 out
of 4 in 4upv
Go back to
Nickel Binding Sites List in 4upv
Nickel binding site 1 out
of 4 in the Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 1 of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
Q:Ni1551
b:9.2
occ:0.50
|
NI
|
Q:NI1551
|
0.0
|
9.2
|
0.5
|
NI
|
Q:NI1551
|
0.5
|
8.9
|
0.5
|
OD
|
Q:CSX75
|
1.6
|
8.0
|
0.2
|
O
|
Q:HOH2701
|
2.0
|
7.7
|
0.5
|
SD
|
Q:CYS543
|
2.1
|
11.2
|
0.5
|
SG
|
Q:CYS72
|
2.2
|
9.4
|
1.0
|
SG
|
Q:CSX75
|
2.2
|
8.1
|
1.0
|
SG
|
Q:CYS546
|
2.2
|
7.7
|
1.0
|
SG
|
Q:CYS543
|
2.6
|
9.9
|
0.5
|
FE
|
Q:FCO1550
|
2.7
|
8.0
|
1.0
|
CB
|
Q:CYS72
|
2.8
|
7.4
|
1.0
|
CB
|
Q:CSX75
|
3.3
|
6.5
|
1.0
|
SG
|
Q:CYS543
|
3.4
|
11.0
|
0.5
|
CB
|
Q:CYS543
|
3.4
|
8.0
|
0.5
|
CB
|
Q:CYS546
|
3.5
|
6.6
|
1.0
|
CB
|
Q:CYS543
|
3.5
|
8.3
|
0.5
|
N
|
Q:CSX75
|
3.6
|
7.0
|
1.0
|
C1
|
Q:FCO1550
|
3.8
|
7.4
|
1.0
|
CA
|
Q:CSX75
|
4.0
|
6.9
|
1.0
|
C2
|
Q:FCO1550
|
4.0
|
6.8
|
1.0
|
C3
|
Q:FCO1550
|
4.1
|
8.9
|
1.0
|
CA
|
Q:CYS72
|
4.3
|
6.8
|
1.0
|
CA
|
Q:CYS546
|
4.5
|
7.1
|
1.0
|
N
|
Q:CYS546
|
4.5
|
6.6
|
1.0
|
C
|
Q:CSX75
|
4.6
|
6.6
|
1.0
|
O
|
Q:CSX75
|
4.6
|
7.4
|
1.0
|
N1
|
Q:FCO1550
|
4.7
|
8.0
|
1.0
|
CB
|
Q:VAL74
|
4.7
|
6.6
|
1.0
|
C
|
Q:CYS72
|
4.8
|
6.5
|
1.0
|
C
|
Q:VAL74
|
4.8
|
6.7
|
1.0
|
NE2
|
Q:HIS79
|
4.9
|
7.3
|
1.0
|
N
|
Q:VAL74
|
4.9
|
6.0
|
1.0
|
CA
|
Q:CYS543
|
4.9
|
7.1
|
0.5
|
CA
|
Q:CYS543
|
4.9
|
7.1
|
0.5
|
|
Nickel binding site 2 out
of 4 in 4upv
Go back to
Nickel Binding Sites List in 4upv
Nickel binding site 2 out
of 4 in the Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 2 of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
Q:Ni1551
b:8.9
occ:0.50
|
NI
|
Q:NI1551
|
0.0
|
8.9
|
0.5
|
NI
|
Q:NI1551
|
0.5
|
9.2
|
0.5
|
SD
|
Q:CYS543
|
1.9
|
11.2
|
0.5
|
OD
|
Q:CSX75
|
1.9
|
8.0
|
0.2
|
O
|
Q:HOH2701
|
1.9
|
7.7
|
0.5
|
SG
|
Q:CYS72
|
2.1
|
9.4
|
1.0
|
SG
|
Q:CYS543
|
2.2
|
9.9
|
0.5
|
SG
|
Q:CYS546
|
2.6
|
7.7
|
1.0
|
SG
|
Q:CSX75
|
2.6
|
8.1
|
1.0
|
FE
|
Q:FCO1550
|
2.9
|
8.0
|
1.0
|
CB
|
Q:CYS72
|
3.0
|
7.4
|
1.0
|
SG
|
Q:CYS543
|
3.0
|
11.0
|
0.5
|
CB
|
Q:CYS543
|
3.1
|
8.0
|
0.5
|
CB
|
Q:CYS543
|
3.2
|
8.3
|
0.5
|
CB
|
Q:CSX75
|
3.5
|
6.5
|
1.0
|
N
|
Q:CSX75
|
3.6
|
7.0
|
1.0
|
CB
|
Q:CYS546
|
3.6
|
6.6
|
1.0
|
C1
|
Q:FCO1550
|
3.9
|
7.4
|
1.0
|
CA
|
Q:CSX75
|
4.1
|
6.9
|
1.0
|
C2
|
Q:FCO1550
|
4.2
|
6.8
|
1.0
|
CA
|
Q:CYS72
|
4.4
|
6.8
|
1.0
|
CB
|
Q:VAL74
|
4.4
|
6.6
|
1.0
|
C3
|
Q:FCO1550
|
4.5
|
8.9
|
1.0
|
N
|
Q:CYS546
|
4.6
|
6.6
|
1.0
|
CA
|
Q:CYS546
|
4.6
|
7.1
|
1.0
|
CA
|
Q:CYS543
|
4.6
|
7.1
|
0.5
|
CA
|
Q:CYS543
|
4.6
|
7.1
|
0.5
|
C
|
Q:VAL74
|
4.7
|
6.7
|
1.0
|
N
|
Q:VAL74
|
4.8
|
6.0
|
1.0
|
CG
|
Q:GLU25
|
4.8
|
8.0
|
1.0
|
N1
|
Q:FCO1550
|
4.8
|
8.0
|
1.0
|
C
|
Q:CSX75
|
4.8
|
6.6
|
1.0
|
CA
|
Q:VAL74
|
4.9
|
6.4
|
1.0
|
C
|
Q:CYS72
|
4.9
|
6.5
|
1.0
|
NH1
|
Q:ARG476
|
4.9
|
12.1
|
1.0
|
OE1
|
Q:GLU25
|
4.9
|
12.6
|
1.0
|
CD
|
Q:ARG476
|
4.9
|
7.8
|
1.0
|
O
|
Q:CSX75
|
4.9
|
7.4
|
1.0
|
NE
|
Q:ARG476
|
5.0
|
9.1
|
1.0
|
|
Nickel binding site 3 out
of 4 in 4upv
Go back to
Nickel Binding Sites List in 4upv
Nickel binding site 3 out
of 4 in the Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 3 of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
R:Ni1551
b:9.3
occ:0.50
|
NI
|
R:NI1551
|
0.0
|
9.3
|
0.5
|
NI
|
R:NI1551
|
0.5
|
8.1
|
0.5
|
OD
|
R:CSX75
|
1.5
|
6.8
|
0.2
|
O
|
R:HOH2701
|
2.0
|
7.5
|
0.5
|
SD
|
R:CYS543
|
2.1
|
10.3
|
0.5
|
SG
|
R:CSX75
|
2.2
|
7.6
|
1.0
|
SG
|
R:CYS72
|
2.2
|
8.2
|
1.0
|
SG
|
R:CYS546
|
2.2
|
6.9
|
1.0
|
SG
|
R:CYS543
|
2.5
|
8.1
|
0.5
|
FE
|
R:FCO1550
|
2.6
|
7.5
|
1.0
|
CB
|
R:CYS72
|
2.8
|
7.0
|
1.0
|
SG
|
R:CYS543
|
3.4
|
10.1
|
0.5
|
CB
|
R:CSX75
|
3.4
|
7.0
|
1.0
|
CB
|
R:CYS546
|
3.4
|
5.6
|
1.0
|
CB
|
R:CYS543
|
3.5
|
7.0
|
0.5
|
CB
|
R:CYS543
|
3.5
|
6.9
|
0.5
|
N
|
R:CSX75
|
3.7
|
6.0
|
1.0
|
C1
|
R:FCO1550
|
3.8
|
7.5
|
1.0
|
CA
|
R:CSX75
|
4.0
|
6.2
|
1.0
|
C2
|
R:FCO1550
|
4.0
|
7.9
|
1.0
|
C3
|
R:FCO1550
|
4.1
|
7.4
|
1.0
|
CA
|
R:CYS72
|
4.3
|
5.7
|
1.0
|
CA
|
R:CYS546
|
4.4
|
5.5
|
1.0
|
N
|
R:CYS546
|
4.5
|
5.8
|
1.0
|
C
|
R:CSX75
|
4.6
|
6.3
|
1.0
|
O
|
R:CSX75
|
4.6
|
7.5
|
1.0
|
N1
|
R:FCO1550
|
4.7
|
7.9
|
1.0
|
C
|
R:CYS72
|
4.8
|
5.9
|
1.0
|
CB
|
R:VAL74
|
4.8
|
6.3
|
1.0
|
C
|
R:VAL74
|
4.8
|
5.4
|
1.0
|
NE2
|
R:HIS79
|
4.9
|
6.4
|
1.0
|
CA
|
R:CYS543
|
4.9
|
6.3
|
0.5
|
CA
|
R:CYS543
|
4.9
|
6.3
|
0.5
|
N
|
R:VAL74
|
4.9
|
6.3
|
1.0
|
|
Nickel binding site 4 out
of 4 in 4upv
Go back to
Nickel Binding Sites List in 4upv
Nickel binding site 4 out
of 4 in the Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 4 of Low X-Ray Dose Structure of A Ni-A Ni-Sox Mixture of the D. Fructosovorans Nife-Hydrogenase L122A Mutant within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
R:Ni1551
b:8.1
occ:0.50
|
NI
|
R:NI1551
|
0.0
|
8.1
|
0.5
|
NI
|
R:NI1551
|
0.5
|
9.3
|
0.5
|
SD
|
R:CYS543
|
1.9
|
10.3
|
0.5
|
OD
|
R:CSX75
|
1.9
|
6.8
|
0.2
|
O
|
R:HOH2701
|
1.9
|
7.5
|
0.5
|
SG
|
R:CYS72
|
2.1
|
8.2
|
1.0
|
SG
|
R:CYS543
|
2.1
|
8.1
|
0.5
|
SG
|
R:CYS546
|
2.6
|
6.9
|
1.0
|
SG
|
R:CSX75
|
2.6
|
7.6
|
1.0
|
SG
|
R:CYS543
|
2.9
|
10.1
|
0.5
|
FE
|
R:FCO1550
|
2.9
|
7.5
|
1.0
|
CB
|
R:CYS72
|
3.0
|
7.0
|
1.0
|
CB
|
R:CYS543
|
3.1
|
7.0
|
0.5
|
CB
|
R:CYS543
|
3.1
|
6.9
|
0.5
|
CB
|
R:CYS546
|
3.5
|
5.6
|
1.0
|
CB
|
R:CSX75
|
3.6
|
7.0
|
1.0
|
N
|
R:CSX75
|
3.7
|
6.0
|
1.0
|
C1
|
R:FCO1550
|
3.9
|
7.5
|
1.0
|
CA
|
R:CSX75
|
4.2
|
6.2
|
1.0
|
C2
|
R:FCO1550
|
4.2
|
7.9
|
1.0
|
CA
|
R:CYS72
|
4.4
|
5.7
|
1.0
|
C3
|
R:FCO1550
|
4.5
|
7.4
|
1.0
|
CB
|
R:VAL74
|
4.5
|
6.3
|
1.0
|
CA
|
R:CYS543
|
4.5
|
6.3
|
0.5
|
CA
|
R:CYS543
|
4.5
|
6.3
|
0.5
|
N
|
R:CYS546
|
4.5
|
5.8
|
1.0
|
CA
|
R:CYS546
|
4.5
|
5.5
|
1.0
|
C
|
R:VAL74
|
4.8
|
5.4
|
1.0
|
N1
|
R:FCO1550
|
4.8
|
7.9
|
1.0
|
CG
|
R:GLU25
|
4.8
|
7.0
|
1.0
|
N
|
R:VAL74
|
4.8
|
6.3
|
1.0
|
CD
|
R:ARG476
|
4.9
|
7.6
|
1.0
|
C
|
R:CSX75
|
4.9
|
6.3
|
1.0
|
NH1
|
R:ARG476
|
4.9
|
10.2
|
1.0
|
NE
|
R:ARG476
|
4.9
|
8.8
|
1.0
|
C
|
R:CYS72
|
4.9
|
5.9
|
1.0
|
OE1
|
R:GLU25
|
4.9
|
9.3
|
1.0
|
CA
|
R:VAL74
|
5.0
|
6.1
|
1.0
|
CZ
|
R:ARG476
|
5.0
|
8.9
|
1.0
|
|
Reference:
A.Volbeda,
L.Martin,
E.Barbier,
O.Gutierrez-Sanz,
A.L.De Lacey,
P.Liebgott,
S.Dementin,
M.Rousset,
J.C.Fontecilla-Camps.
Crystallographic Studies of [Nife]-Hydrogenase Mutants: Towards Consensus Structures For the Elusive Unready Oxidized States. J.Biol.Inorg.Chem. 2014.
ISSN: ESSN 1432-1327
PubMed: 25315838
DOI: 10.1007/S00775-014-1203-9
Page generated: Wed Oct 9 19:14:33 2024
|