Chlorine in PDB 4upv: 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;

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

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	(Ni)	4 atoms
Magnesium	(Mg)	2 atoms
Iron	(Fe)	24 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1554 b:30.3 occ:0.60 CL Q:CL1554 0.0 30.3 0.6 CL Q:CL1554 2.2 37.5 0.4 N Q:LYS189 3.1 14.8 1.0 NH2 Q:ARG529 3.5 18.8 1.0 CG Q:LYS189 3.6 28.7 1.0 CB Q:LYS189 3.7 20.5 1.0 CA Q:HIS188 3.8 14.2 1.0 C Q:HIS188 3.9 15.5 1.0 CA Q:LYS189 4.0 17.3 1.0 ND1 Q:HIS188 4.2 12.6 1.0 CG Q:HIS188 4.4 12.3 1.0 CB Q:ASP526 4.6 16.1 1.0 CE1 Q:HIS188 4.7 12.9 1.0 CZ Q:ARG529 4.7 16.4 1.0 O Q:GLY187 4.7 19.6 1.0 CB Q:HIS188 4.7 14.2 1.0 N Q:HIS188 4.9 15.3 1.0 CD Q:LYS189 4.9 38.5 1.0 CD2 Q:HIS188 5.0 12.4 1.0 OD2 Q:ASP526 5.0 19.8 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1554 b:37.5 occ:0.40 CL Q:CL1554 0.0 37.5 0.4 CL Q:CL1554 2.2 30.3 0.6 NH2 Q:ARG529 3.6 18.8 1.0 CB Q:ASP526 3.9 16.1 1.0 OD2 Q:ASP526 4.0 19.8 1.0 CG Q:ASP526 4.2 15.6 1.0 O Q:ALA525 4.6 16.1 1.0 CZ Q:ARG529 4.8 16.4 1.0 CA Q:ASP526 4.9 14.4 1.0

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