Chlorine in PDB 9eqi: Hydrogenase-1 Ni-B State Poised at +100MV

All present enzymatic activity of Hydrogenase-1 Ni-B State Poised at +100MV:
1.12.99.6;

The structure of Hydrogenase-1 Ni-B State Poised at +100MV, PDB code: 9eqi was solved by S.B.Carr, W.Li, K.L.Wong, P.A.Ash, K.A.Vincent, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.41 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.548, 97.209, 182.823, 90, 90, 90
R / Rfree (%)	15.6 / 17.6

The structure of Hydrogenase-1 Ni-B State Poised at +100MV also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Hydrogenase-1 Ni-B State Poised at +100MV (pdb code 9eqi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hydrogenase-1 Ni-B State Poised at +100MV, PDB code: 9eqi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hydrogenase-1 Ni-B State Poised at +100MV


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hydrogenase-1 Ni-B State Poised at +100MV within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl404 b:15.2 occ:1.00 O S:HOH594 3.0 16.2 1.0 N S:CYS120 3.1 11.1 1.0 N S:GLY256 3.2 12.9 1.0 O S:HOH692 3.2 26.8 1.0 CG2 S:THR114 3.6 11.8 1.0 CA S:CYS120 3.7 10.1 1.0 CB S:TRP118 3.7 13.9 1.0 CA S:GLY256 3.8 13.0 1.0 N S:GLY119 4.0 12.6 1.0 C S:GLY119 4.1 12.0 1.0 C S:TRP118 4.2 13.8 1.0 C S:ASN255 4.2 12.5 1.0 OD1 S:ASN255 4.2 15.0 1.0 CA S:GLY119 4.3 12.2 1.0 O S:CYS120 4.3 10.7 1.0 CA S:ASN255 4.3 12.2 1.0 N S:PHE257 4.4 12.5 1.0 O S:GLU254 4.4 11.2 1.0 O S:TRP118 4.4 13.8 1.0 C S:CYS120 4.4 10.8 1.0 O S:HOH675 4.5 29.9 1.0 CD1 S:TRP258 4.5 11.8 1.0 C S:GLY256 4.5 12.2 1.0 CA S:TRP118 4.6 12.6 1.0 CG S:TRP118 4.7 15.6 1.0 CD1 S:PHE257 4.8 11.6 1.0 O S:THR114 4.8 11.1 1.0 CB S:CYS120 4.9 10.1 1.0 O S:HOH632 4.9 26.4 1.0

Chlorine binding site 2 out of 4 in the Hydrogenase-1 Ni-B State Poised at +100MV


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hydrogenase-1 Ni-B State Poised at +100MV within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl405 b:23.7 occ:1.00 N S:HIS13 3.2 11.3 1.0 NZ S:LYS98 3.3 33.5 1.0 OD2 S:ASP46 3.4 25.8 1.0 CB S:ILE12 3.5 11.9 1.0 CA S:ILE12 3.5 12.3 1.0 CE S:LYS98 3.7 29.0 1.0 O S:HIS13 3.8 12.7 1.0 CG2 S:ILE12 3.9 12.8 1.0 C S:ILE12 3.9 12.6 1.0 CE1 S:TYR44 4.0 14.5 1.0 CG S:ASP46 4.0 25.9 1.0 CA S:HIS13 4.1 11.9 1.0 CD S:LYS98 4.2 27.4 1.0 CB S:HIS13 4.3 12.1 1.0 C S:HIS13 4.3 11.5 1.0 OD1 S:ASP46 4.5 32.3 1.0 OH S:TYR44 4.5 17.6 1.0 CD2 S:HIS13 4.5 11.7 1.0 CE1 S:PHE95 4.6 11.7 1.0 CZ S:TYR44 4.7 14.9 1.0 O S:TRP11 4.7 12.2 1.0 N S:ILE12 4.8 11.4 1.0 CG S:HIS13 4.8 13.0 1.0 CG1 S:ILE12 4.8 12.2 1.0 CB S:ASP46 4.8 19.5 1.0 O S:HOH505 4.9 31.6 1.0 CD1 S:TYR44 5.0 14.3 1.0 CD1 S:PHE95 5.0 12.4 1.0

Chlorine binding site 3 out of 4 in the Hydrogenase-1 Ni-B State Poised at +100MV


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hydrogenase-1 Ni-B State Poised at +100MV within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl404 b:15.8 occ:1.00 O T:HOH639 3.0 18.1 1.0 O T:HOH693 3.1 25.2 1.0 N T:GLY256 3.1 12.2 1.0 N T:CYS120 3.2 12.1 1.0 CG2 T:THR114 3.6 13.5 1.0 CB T:TRP118 3.7 16.5 1.0 CA T:CYS120 3.7 11.3 1.0 CA T:GLY256 3.8 12.3 1.0 N T:GLY119 4.1 13.3 1.0 C T:ASN255 4.1 12.4 1.0 C T:TRP118 4.2 13.7 1.0 C T:GLY119 4.2 12.3 1.0 CA T:ASN255 4.3 13.7 1.0 OD1 T:ASN255 4.3 15.8 1.0 O T:GLU254 4.3 13.4 1.0 CA T:GLY119 4.3 12.2 1.0 O T:CYS120 4.4 11.7 1.0 N T:PHE257 4.4 12.9 1.0 O T:TRP118 4.4 14.4 1.0 C T:CYS120 4.5 12.1 1.0 O T:HOH684 4.5 28.8 1.0 C T:GLY256 4.5 13.2 1.0 CD1 T:TRP258 4.5 10.6 1.0 CA T:TRP118 4.6 13.8 1.0 CD1 T:PHE257 4.7 12.5 1.0 CG T:TRP118 4.7 17.7 1.0 CB T:CYS120 4.8 12.3 1.0 O T:THR114 4.9 12.8 1.0 O T:HOH669 4.9 28.0 1.0

Chlorine binding site 4 out of 4 in the Hydrogenase-1 Ni-B State Poised at +100MV


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hydrogenase-1 Ni-B State Poised at +100MV within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl405 b:27.9 occ:1.00 O T:HOH598 3.0 30.5 1.0 N T:HIS13 3.1 12.2 1.0 NZ T:LYS98 3.2 30.6 1.0 O T:HOH594 3.3 34.4 1.0 CB T:ILE12 3.4 13.3 1.0 OD2 T:ASP46 3.4 31.5 1.0 CA T:ILE12 3.5 12.9 1.0 CE T:LYS98 3.6 27.9 1.0 CG2 T:ILE12 3.8 13.1 1.0 C T:ILE12 3.8 12.9 1.0 O T:HIS13 3.8 14.4 1.0 CD T:LYS98 4.0 25.9 1.0 CE1 T:TYR44 4.0 16.7 1.0 CG T:ASP46 4.0 26.1 1.0 CA T:HIS13 4.1 13.1 1.0 C T:HIS13 4.4 13.0 1.0 OD1 T:ASP46 4.4 31.2 1.0 CB T:HIS13 4.4 13.7 1.0 OH T:TYR44 4.5 19.9 1.0 CE1 T:PHE95 4.5 14.4 1.0 CD2 T:HIS13 4.6 12.1 1.0 O T:TRP11 4.7 14.9 1.0 CZ T:TYR44 4.7 17.8 1.0 CG1 T:ILE12 4.8 12.9 1.0 N T:ILE12 4.8 13.1 1.0 CG T:HIS13 4.9 13.4 1.0 CD1 T:TYR44 4.9 16.8 1.0 CB T:ASP46 4.9 20.8 1.0 CD1 T:PHE95 5.0 14.6 1.0

S.B.Carr, W.Li, K.L.Wong, R.M.Evans, S.E.T.Kendall-Price, P.A.Ash, K.A.Vincent. Glutamate Flick Enables Proton Tunnelling During Fast Redox Biocatalysis To Be Published.