Chlorine in PDB 6rp2: Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1

All present enzymatic activity of Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1:
1.12.99.6;

The structure of Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1, PDB code: 6rp2 was solved by S.B.Carr, F.A.Armstrong, L.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.07 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.720, 97.520, 183.060, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 15.9

The structure of Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1 also contains other interesting chemical elements:

Nickel	(Ni)	2 atoms
Magnesium	(Mg)	2 atoms
Iron	(Fe)	26 atoms

The binding sites of Chlorine atom in the Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1 (pdb code 6rp2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1, PDB code: 6rp2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1 within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl405 b:15.6 occ:1.00 O S:HOH609 3.0 15.2 1.0 N S:GLY256 3.1 12.1 1.0 N S:CYS120 3.1 10.6 1.0 O S:HOH688 3.2 23.5 1.0 CG2 S:THR114 3.7 11.5 1.0 CB S:TRP118 3.7 13.6 1.0 CA S:CYS120 3.7 9.7 1.0 CA S:GLY256 3.8 11.8 1.0 N S:GLY119 4.1 10.4 1.0 C S:TRP118 4.1 11.9 1.0 C S:ASN255 4.1 12.0 1.0 C S:GLY119 4.1 10.9 1.0 OD1 S:ASN255 4.2 14.8 1.0 CA S:ASN255 4.2 12.1 1.0 CA S:GLY119 4.3 10.9 1.0 O S:CYS120 4.3 10.4 1.0 O S:TRP118 4.4 12.9 1.0 O S:GLU254 4.4 12.5 1.0 N S:PHE257 4.4 11.4 1.0 C S:CYS120 4.5 10.1 1.0 O S:HOH684 4.5 23.9 1.0 CA S:TRP118 4.5 12.1 1.0 C S:GLY256 4.6 11.8 1.0 CD1 S:TRP258 4.6 10.4 1.0 CG S:TRP118 4.7 14.9 1.0 CD1 S:PHE257 4.8 11.1 1.0 O S:HOH634 4.8 29.4 1.0 O S:THR114 4.9 10.2 1.0 CB S:CYS120 4.9 9.7 1.0

Chlorine binding site 2 out of 2 in the Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Threonine to Cysteine (T225C) Variant of E Coli Hydrogenase-1 within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl405 b:16.3 occ:1.00 O T:HOH635 3.0 15.3 1.0 N T:GLY256 3.1 12.3 1.0 O T:HOH674 3.1 25.8 1.0 N T:CYS120 3.2 10.7 1.0 CB T:TRP118 3.6 14.6 1.0 CA T:CYS120 3.7 10.3 1.0 CG2 T:THR114 3.7 11.8 1.0 CA T:GLY256 3.8 12.0 1.0 N T:GLY119 4.1 11.6 1.0 C T:ASN255 4.1 12.6 1.0 C T:TRP118 4.1 13.5 1.0 C T:GLY119 4.2 10.9 1.0 CA T:ASN255 4.2 12.6 1.0 OD1 T:ASN255 4.2 16.1 1.0 CA T:GLY119 4.3 11.0 1.0 O T:TRP118 4.3 14.9 1.0 O T:GLU254 4.4 12.3 1.0 O T:CYS120 4.4 10.5 1.0 N T:PHE257 4.4 11.8 1.0 O T:HOH678 4.4 27.2 1.0 C T:CYS120 4.5 10.8 1.0 CA T:TRP118 4.5 12.9 1.0 C T:GLY256 4.5 11.7 1.0 CD1 T:TRP258 4.6 11.6 1.0 CG T:TRP118 4.7 16.7 1.0 CD1 T:PHE257 4.8 10.9 1.0 CB T:CYS120 4.9 10.9 1.0 O T:THR114 4.9 11.7 1.0 O T:HOH657 5.0 30.7 1.0

L.Zhang, S.E.Beaton, S.B.Carr, F.A.Armstrong. Direct Visible Light Activation of A Surface Cysteine-Engineered [Nife]-Hydrogenase By Silver Nanoclusters Energy Environ Sci 2018.
ISSN: ESSN 1754-5706
DOI: 10.1039/C8EE02361A