Chlorine in PDB 6fpo: High Resolution Structure of Native Hydrogenase (Hyd-1)

All present enzymatic activity of High Resolution Structure of Native Hydrogenase (Hyd-1):
1.12.99.6;

The structure of High Resolution Structure of Native Hydrogenase (Hyd-1), PDB code: 6fpo was solved by S.B.Carr, F.A.Armstrong, R.M.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.55 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.786, 97.733, 183.102, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 13.4

The structure of High Resolution Structure of Native Hydrogenase (Hyd-1) 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 High Resolution Structure of Native Hydrogenase (Hyd-1) (pdb code 6fpo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High Resolution Structure of Native Hydrogenase (Hyd-1), PDB code: 6fpo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High Resolution Structure of Native Hydrogenase (Hyd-1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Native Hydrogenase (Hyd-1) within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl405 b:11.9 occ:1.00 O S:HOH628 3.1 12.0 1.0 N S:GLY256 3.1 8.5 1.0 O S:HOH710 3.1 26.0 1.0 N S:CYS120 3.2 7.4 1.0 CB S:TRP118 3.7 10.2 1.0 CG2 S:THR114 3.7 9.1 1.0 CA S:CYS120 3.7 7.7 1.0 CA S:GLY256 3.8 9.5 1.0 N S:GLY119 4.1 7.8 1.0 C S:ASN255 4.1 8.2 1.0 C S:TRP118 4.1 8.3 1.0 CA S:ASN255 4.1 8.4 1.0 OD1 S:ASN255 4.2 11.9 1.0 C S:GLY119 4.2 7.9 1.0 CA S:GLY119 4.3 7.7 1.0 O S:TRP118 4.4 10.0 1.0 O S:GLU254 4.4 8.8 1.0 O S:CYS120 4.4 7.5 1.0 N S:PHE257 4.5 8.0 1.0 C S:CYS120 4.5 7.0 1.0 O S:HOH716 4.6 15.7 1.0 CA S:TRP118 4.6 8.6 1.0 C S:GLY256 4.6 8.4 1.0 CD1 S:TRP258 4.7 8.0 1.0 CG S:TRP118 4.7 10.7 1.0 CD1 S:PHE257 4.7 8.1 1.0 O S:HOH696 4.7 25.2 1.0 CB S:CYS120 4.8 7.3 1.0 O S:THR114 4.9 7.9 1.0

Chlorine binding site 2 out of 2 in the High Resolution Structure of Native Hydrogenase (Hyd-1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Structure of Native Hydrogenase (Hyd-1) within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl405 b:13.0 occ:1.00 O T:HOH641 3.0 12.7 1.0 N T:GLY256 3.1 8.8 1.0 O T:HOH707 3.1 26.6 0.5 N T:CYS120 3.2 8.1 1.0 CB T:TRP118 3.7 11.5 1.0 CA T:CYS120 3.7 7.6 1.0 CG2 T:THR114 3.7 9.8 1.0 CA T:GLY256 3.9 9.6 1.0 N T:GLY119 4.1 8.9 1.0 C T:ASN255 4.1 9.3 1.0 C T:TRP118 4.1 9.1 1.0 CA T:ASN255 4.1 8.9 1.0 C T:GLY119 4.2 8.1 1.0 OD1 T:ASN255 4.2 12.3 1.0 CA T:GLY119 4.3 8.2 1.0 O T:TRP118 4.4 11.5 1.0 O T:GLU254 4.4 9.2 1.0 O T:CYS120 4.4 8.1 1.0 N T:PHE257 4.4 8.7 1.0 O T:HOH711 4.5 17.2 1.0 C T:CYS120 4.5 7.7 1.0 C T:GLY256 4.6 8.7 1.0 CA T:TRP118 4.6 10.2 1.0 O T:HOH668 4.7 30.0 0.5 CD1 T:TRP258 4.7 8.4 1.0 CD1 T:PHE257 4.7 8.7 1.0 CG T:TRP118 4.8 12.5 1.0 O T:HOH695 4.8 26.1 1.0 CB T:CYS120 4.9 8.5 1.0 O T:THR114 4.9 8.6 1.0

R.M.Evans, P.A.Ash, S.E.Beaton, E.J.Brooke, K.A.Vincent, S.B.Carr, F.A.Armstrong. Mechanistic Exploitation of A Self-Repairing, Blocked Proton Transfer Pathway in An O2-Tolerant [Nife]-Hydrogenase. J. Am. Chem. Soc. V. 140 10208 2018.
ISSN: ESSN 1520-5126
PubMed: 30070475
DOI: 10.1021/JACS.8B04798