Chlorine in PDB 5lmm: Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q

All present enzymatic activity of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q:
1.12.99.6;

The structure of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q, PDB code: 5lmm was solved by S.B.Carr, S.E.V.Phillips, R.M.Evans, E.J.Brooke, F.A.Armstrong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.74 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.981, 97.799, 183.474, 90.00, 90.00, 90.00
R / Rfree (%)	11.8 / 14.6

The structure of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q 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 Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q (pdb code 5lmm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q, PDB code: 5lmm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl405 b:14.0 occ:1.00 O S:HOH604 3.1 13.1 1.0 N S:GLY256 3.1 9.8 1.0 O S:HOH681 3.2 27.7 1.0 N S:CYS120 3.2 8.5 1.0 CB S:TRP118 3.7 10.8 1.0 CA S:CYS120 3.7 8.6 1.0 CG2 S:THR114 3.7 9.8 1.0 CA S:GLY256 3.9 11.0 1.0 N S:GLY119 4.0 9.6 1.0 C S:ASN255 4.1 9.4 1.0 OD1 S:ASN255 4.1 14.0 1.0 C S:TRP118 4.1 10.3 1.0 CA S:ASN255 4.2 10.1 1.0 C S:GLY119 4.2 8.7 1.0 CA S:GLY119 4.3 9.3 1.0 O S:TRP118 4.4 11.9 1.0 O S:CYS120 4.4 8.8 1.0 O S:GLU254 4.4 10.2 1.0 N S:PHE257 4.5 9.4 1.0 C S:CYS120 4.5 8.0 1.0 O S:HOH687 4.6 16.9 1.0 CA S:TRP118 4.6 10.0 1.0 C S:GLY256 4.6 9.6 1.0 O S:HOH682 4.7 26.2 1.0 CG S:TRP118 4.7 13.8 1.0 CD1 S:PHE257 4.7 9.9 1.0 CD1 S:TRP258 4.7 8.7 1.0 CB S:CYS120 4.8 8.6 1.0 O S:THR114 4.9 9.0 1.0

Chlorine binding site 2 out of 3 in the Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl405 b:14.7 occ:1.00 O T:HOH631 3.0 14.2 1.0 O T:HOH682 3.1 30.0 1.0 N T:GLY256 3.1 9.8 1.0 N T:CYS120 3.2 9.7 1.0 CB T:TRP118 3.7 13.5 1.0 CA T:CYS120 3.7 9.2 1.0 CG2 T:THR114 3.8 11.1 1.0 CA T:GLY256 3.9 11.6 1.0 N T:GLY119 4.0 10.4 1.0 C T:ASN255 4.1 10.4 1.0 C T:TRP118 4.1 11.1 1.0 CA T:ASN255 4.1 11.1 1.0 OD1 T:ASN255 4.2 14.9 1.0 C T:GLY119 4.2 9.9 1.0 CA T:GLY119 4.3 10.3 1.0 O T:GLU254 4.4 10.9 1.0 O T:TRP118 4.4 13.8 1.0 N T:PHE257 4.4 9.8 1.0 O T:CYS120 4.4 9.3 1.0 O T:HOH684 4.5 20.5 1.0 C T:CYS120 4.5 9.1 1.0 CA T:TRP118 4.6 12.2 1.0 C T:GLY256 4.6 10.7 1.0 CD1 T:PHE257 4.7 10.1 1.0 CD1 T:TRP258 4.7 10.3 1.0 CG T:TRP118 4.8 15.0 1.0 O T:HOH674 4.8 29.1 1.0 CB T:CYS120 4.8 9.6 1.0 O T:THR114 4.9 10.6 1.0 O T:HOH639 4.9 25.0 0.5

Chlorine binding site 3 out of 3 in the Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of E Coli Hydrogenase Hyd-1 Mutant E28Q within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl406 b:27.2 occ:0.90 O T:HOH655 2.8 37.7 1.0 O T:HOH579 2.9 16.5 1.0 N T:HIS13 3.0 9.9 1.0 OD2 T:ASP46 3.2 23.6 1.0 CA T:ILE12 3.4 10.2 1.0 CB T:ILE12 3.5 10.5 1.0 C T:ILE12 3.7 9.4 1.0 O T:HIS13 3.8 11.8 1.0 CG T:ASP46 3.8 19.4 1.0 NZ T:LYS98 3.9 28.1 1.0 CG2 T:ILE12 3.9 12.4 1.0 CA T:HIS13 4.0 10.6 1.0 CE T:LYS98 4.0 21.2 1.0 CE1 T:TYR44 4.1 12.8 1.0 CB T:HIS13 4.1 12.0 1.0 ND1 T:HIS13 4.2 15.3 1.0 OD1 T:ASP46 4.2 20.0 1.0 C T:HIS13 4.3 10.7 1.0 CD T:LYS98 4.5 21.5 1.0 O T:TRP11 4.5 10.7 1.0 CB T:ASP46 4.6 15.5 1.0 OH T:TYR44 4.6 15.4 1.0 CG T:HIS13 4.7 12.4 1.0 N T:ILE12 4.7 9.5 1.0 CZ T:TYR44 4.9 11.9 1.0 CG1 T:ILE12 4.9 11.4 1.0 CE1 T:PHE95 4.9 14.4 1.0 CE1 M:HIS30 4.9 20.2 1.0 O T:ILE12 4.9 9.8 1.0 CD1 T:TYR44 4.9 12.5 1.0

S.B.Carr, S.E.V.Phillips, R.M.Evans, E.J.Brooke, S.T.A.Islam, G.M.Roberts, S.A.M.Wehlin, F.A.Armstrong. Kinetic Consequences of Re-Engineering the Outer Shell "Canopy" Above the Active Site of A [Nife]-Hydrogenase. To Be Published.