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Nickel in PDB 4upe: Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase

Enzymatic activity of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase

All present enzymatic activity of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase:
1.12.2.1;

Protein crystallography data

The structure of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase, PDB code: 4upe 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) 29.83 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.430, 98.960, 184.950, 90.00, 91.19, 90.00
R / Rfree (%) 15.09 / 18.977

Other elements in 4upe:

The structure of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase also contains other interesting chemical elements:

Iron (Fe) 36 atoms
Calcium (Ca) 4 atoms

Nickel Binding Sites:

The binding sites of Nickel atom in the Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase (pdb code 4upe). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 3 binding sites of Nickel where determined in the Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase, PDB code: 4upe:
Jump to Nickel binding site number: 1; 2; 3;

Nickel binding site 1 out of 3 in 4upe

Go back to Nickel Binding Sites List in 4upe
Nickel binding site 1 out of 3 in the Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
Q:Ni1551

b:16.2
occ:1.00
OD Q:CSX75 1.9 18.5 0.8
O Q:HOH2001 1.9 15.0 1.0
SG Q:CYS543 2.2 15.2 1.0
SG Q:CYS72 2.2 15.0 1.0
SG Q:CYS546 2.7 14.8 1.0
SG Q:CSX75 2.8 12.5 1.0
CB Q:CYS72 3.0 12.1 1.0
FE Q:FCO1550 3.1 12.4 1.0
CB Q:CYS543 3.2 11.9 1.0
CB Q:CYS546 3.6 13.1 1.0
CB Q:CSX75 3.8 15.2 1.0
N Q:CSX75 3.8 15.2 1.0
C1 Q:FCO1550 4.1 10.2 1.0
CA Q:CSX75 4.4 13.8 1.0
C2 Q:FCO1550 4.4 14.0 1.0
CB Q:VAL74 4.4 12.9 1.0
CA Q:CYS72 4.4 11.3 1.0
NH1 Q:ARG476 4.4 17.7 1.0
N Q:CYS546 4.5 11.4 1.0
CA Q:CYS546 4.5 12.1 1.0
CA Q:CYS543 4.6 11.9 1.0
C3 Q:FCO1550 4.6 14.4 1.0
N Q:VAL74 4.7 13.8 1.0
CD Q:ARG476 4.7 12.7 1.0
CZ Q:ARG476 4.8 15.1 1.0
C Q:VAL74 4.8 14.1 1.0
NE Q:ARG476 4.9 12.1 1.0
CG Q:GLU25 4.9 14.1 1.0
C Q:CYS72 4.9 12.2 1.0
CA Q:VAL74 4.9 13.8 1.0
N1 Q:FCO1550 5.0 11.2 1.0

Nickel binding site 2 out of 3 in 4upe

Go back to Nickel Binding Sites List in 4upe
Nickel binding site 2 out of 3 in the Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
R:Ni1551

b:14.7
occ:1.00
O R:HOH2001 1.9 11.8 1.0
OD R:CSX75 1.9 15.8 0.8
SG R:CYS543 2.1 14.6 1.0
SG R:CYS72 2.2 17.5 1.0
SG R:CYS546 2.7 14.2 1.0
SG R:CSX75 2.8 16.1 1.0
CB R:CYS72 2.9 15.3 1.0
FE R:FCO1550 3.1 12.7 1.0
CB R:CYS543 3.2 12.3 1.0
CB R:CYS546 3.6 12.7 1.0
CB R:CSX75 3.7 14.1 1.0
N R:CSX75 3.7 14.8 1.0
C1 R:FCO1550 4.1 11.8 1.0
CA R:CSX75 4.3 16.7 1.0
C2 R:FCO1550 4.3 11.9 1.0
CB R:VAL74 4.4 15.6 1.0
CA R:CYS72 4.4 14.6 1.0
NH1 R:ARG476 4.5 13.8 1.0
N R:CYS546 4.5 11.5 1.0
CA R:CYS546 4.6 11.4 1.0
CA R:CYS543 4.6 11.1 1.0
C3 R:FCO1550 4.6 14.1 1.0
CZ R:ARG476 4.7 13.9 1.0
N R:VAL74 4.8 13.1 1.0
CG R:GLU25 4.8 12.3 1.0
CD R:ARG476 4.8 13.0 1.0
C R:VAL74 4.8 15.5 1.0
NE R:ARG476 4.8 13.1 1.0
C R:CYS72 4.9 12.9 1.0
CA R:VAL74 4.9 14.3 1.0
C R:CSX75 5.0 15.9 1.0

Nickel binding site 3 out of 3 in 4upe

Go back to Nickel Binding Sites List in 4upe
Nickel binding site 3 out of 3 in the Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Structure of the Unready Ni-A State of the S499C Mutant of D. Fructosovorans Nife-Hydrogenase within 5.0Å range:
probe atom residue distance (Å) B Occ
S:Ni1551

b:17.4
occ:1.00
O S:HOH2001 1.9 16.3 1.0
OD S:CSX75 1.9 13.1 0.8
SG S:CYS543 2.2 16.3 1.0
SG S:CYS72 2.2 18.7 1.0
SG S:CYS546 2.7 14.8 1.0
SG S:CSX75 2.8 15.4 1.0
CB S:CYS72 3.0 14.6 1.0
FE S:FCO1550 3.1 15.2 1.0
CB S:CYS543 3.2 12.5 1.0
CB S:CYS546 3.5 13.3 1.0
CB S:CSX75 3.7 14.2 1.0
N S:CSX75 3.8 14.1 1.0
C1 S:FCO1550 4.1 13.4 1.0
C2 S:FCO1550 4.2 15.2 1.0
CA S:CSX75 4.3 14.9 1.0
CB S:VAL74 4.4 12.4 1.0
N S:CYS546 4.4 13.4 1.0
NH1 S:ARG476 4.5 20.2 1.0
CA S:CYS72 4.5 14.9 1.0
CA S:CYS546 4.5 13.6 1.0
CA S:CYS543 4.6 12.2 1.0
C3 S:FCO1550 4.6 15.9 1.0
CD S:ARG476 4.8 13.8 1.0
CZ S:ARG476 4.8 19.3 1.0
C S:VAL74 4.8 14.9 1.0
NE S:ARG476 4.8 15.5 1.0
N S:VAL74 4.8 14.4 1.0
CG S:GLU25 4.9 15.8 1.0
N1 S:FCO1550 4.9 16.1 1.0
CA S:VAL74 4.9 13.1 1.0
C S:CYS72 4.9 14.5 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 19:14:27 2024

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