Chlorine in PDB 5a4m: Mechanism of Hydrogen Activation By Nife-Hydrogenases

All present enzymatic activity of Mechanism of Hydrogen Activation By Nife-Hydrogenases:
1.12.99.6;

The structure of Mechanism of Hydrogen Activation By Nife-Hydrogenases, PDB code: 5a4m was solved by R.M.Evans, E.J.Brooke, S.A.M.Wehlin, E.Nomerotskaia, F.Sergent, S.B.Carr, S.E.V.Philips, F.A.Armstrong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.62 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.671, 97.162, 182.911, 90.00, 90.00, 90.00
R / Rfree (%)	13.425 / 16.235

The structure of Mechanism of Hydrogen Activation By Nife-Hydrogenases also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Mechanism of Hydrogen Activation By Nife-Hydrogenases (pdb code 5a4m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mechanism of Hydrogen Activation By Nife-Hydrogenases, PDB code: 5a4m:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mechanism of Hydrogen Activation By Nife-Hydrogenases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mechanism of Hydrogen Activation By Nife-Hydrogenases within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl408 b:29.8 occ:1.00 O S:HOH2083 2.8 24.8 1.0 N S:GLY256 3.0 19.2 1.0 N S:CYS120 3.1 16.6 1.0 CB S:TRP118 3.6 21.5 1.0 CA S:CYS120 3.7 16.5 1.0 OD1 S:ASN255 3.8 22.6 1.0 CA S:GLY256 3.8 20.4 1.0 CG2 S:THR114 3.9 17.4 1.0 C S:TRP118 3.9 19.8 1.0 N S:GLY119 3.9 17.8 1.0 O S:TRP118 4.0 20.9 1.0 C S:ASN255 4.1 17.8 1.0 C S:GLY119 4.1 17.4 1.0 CA S:ASN255 4.1 16.8 1.0 CA S:GLY119 4.2 17.5 1.0 O S:CYS120 4.3 15.8 1.0 CA S:TRP118 4.4 19.0 1.0 C S:CYS120 4.5 16.2 1.0 O S:HOH2186 4.5 42.9 1.0 O S:GLU254 4.5 14.8 1.0 N S:PHE257 4.6 18.4 1.0 C S:GLY256 4.7 18.7 1.0 CG S:TRP118 4.7 22.7 1.0 CG S:ASN255 4.7 22.3 1.0 O S:THR114 4.8 16.4 1.0 CB S:CYS120 4.9 17.9 1.0 CD1 S:TRP258 4.9 15.6 1.0 CB S:ASN255 5.0 19.0 1.0

Chlorine binding site 2 out of 2 in the Mechanism of Hydrogen Activation By Nife-Hydrogenases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mechanism of Hydrogen Activation By Nife-Hydrogenases within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl409 b:32.7 occ:1.00 O T:HOH2074 2.7 22.9 1.0 N T:GLY256 3.0 20.5 1.0 N T:CYS120 3.1 19.4 1.0 O T:HOH2072 3.2 42.1 1.0 CA T:CYS120 3.7 19.0 1.0 CB T:TRP118 3.7 23.6 1.0 CA T:GLY256 3.8 20.5 1.0 OD1 T:ASN255 3.9 22.4 1.0 CG2 T:THR114 3.9 19.4 1.0 C T:TRP118 4.0 22.3 1.0 N T:GLY119 4.0 19.5 1.0 C T:ASN255 4.0 21.4 1.0 C T:GLY119 4.1 19.5 1.0 CA T:ASN255 4.1 21.0 1.0 O T:TRP118 4.1 24.1 1.0 CA T:GLY119 4.2 18.7 1.0 O T:CYS120 4.3 17.9 1.0 O T:HOH2168 4.3 44.0 1.0 O T:HOH2076 4.4 38.8 1.0 O T:GLU254 4.4 18.6 1.0 N T:PHE257 4.4 19.1 1.0 C T:CYS120 4.5 18.0 1.0 C T:GLY256 4.6 20.5 1.0 CA T:TRP118 4.6 21.1 1.0 CD1 T:TRP258 4.7 16.2 1.0 CG T:TRP118 4.8 26.0 1.0 CG T:ASN255 4.8 24.9 1.0 CB T:CYS120 4.9 20.0 1.0 CD1 T:PHE257 4.9 18.4 1.0 O T:THR114 5.0 19.7 1.0

R.M.Evans, E.J.Brooke, S.A.Wehlin, E.Nomerotskaia, F.Sargent, S.B.Carr, S.E.Phillips, F.A.Armstrong. Mechanism of Hydrogen Activation By [Nife] Hydrogenases. Nat.Chem.Biol. V. 12 46 2016.
ISSN: ISSN 1552-4450
PubMed: 26619250
DOI: 10.1038/NCHEMBIO.1976