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Chlorine in PDB 9er5: Hydrogenase-1 Ni-B State Poised at +100MV

Enzymatic activity of 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;

Protein crystallography data

The structure of Hydrogenase-1 Ni-B State Poised at +100MV, PDB code: 9er5 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) 85.95 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 93.62, 97.36, 182.96, 90, 90, 90
R / Rfree (%) 15.3 / 17.4

Other elements in 9er5:

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

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hydrogenase-1 Ni-B State Poised at +100MV (pdb code 9er5). 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: 9er5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 9er5

Go back to Chlorine Binding Sites List in 9er5
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:15.8
occ:1.00
O S:HOH605 3.1 21.4 1.0
N S:CYS120 3.1 11.6 1.0
O S:HOH664 3.1 27.2 1.0
N S:GLY256 3.2 13.2 1.0
CG2 S:THR114 3.6 13.1 1.0
CA S:CYS120 3.7 11.2 1.0
CB S:TRP118 3.7 14.5 1.0
CA S:GLY256 3.9 13.4 1.0
N S:GLY119 4.0 12.8 1.0
C S:GLY119 4.1 13.2 1.0
C S:TRP118 4.2 14.0 1.0
C S:ASN255 4.2 11.8 1.0
OD1 S:ASN255 4.2 15.7 1.0
CA S:GLY119 4.2 14.2 1.0
CA S:ASN255 4.2 11.9 1.0
O S:HOH675 4.3 27.5 1.0
O S:CYS120 4.3 11.5 1.0
O S:GLU254 4.4 12.0 1.0
N S:PHE257 4.5 12.5 1.0
C S:CYS120 4.5 11.4 1.0
O S:TRP118 4.5 15.0 1.0
C S:GLY256 4.6 14.3 1.0
CA S:TRP118 4.6 11.9 1.0
CD1 S:TRP258 4.6 11.3 1.0
CD1 S:PHE257 4.7 12.6 1.0
CG S:TRP118 4.8 15.4 1.0
CB S:CYS120 4.8 11.1 1.0
O S:THR114 4.8 11.3 1.0
O S:HOH641 4.8 27.5 1.0

Chlorine binding site 2 out of 4 in 9er5

Go back to Chlorine Binding Sites List in 9er5
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:26.4
occ:1.00
O S:HOH633 3.0 30.8 1.0
N S:HIS13 3.1 12.1 1.0
OD2 S:ASP46 3.2 28.8 1.0
O S:HOH590 3.4 26.1 1.0
CA S:ILE12 3.4 12.2 1.0
CB S:ILE12 3.4 13.0 1.0
NZ S:LYS98 3.5 20.8 1.0
CE S:LYS98 3.8 20.4 1.0
C S:ILE12 3.8 12.7 1.0
O S:HIS13 3.8 13.0 1.0
CG S:ASP46 3.8 23.7 1.0
CG2 S:ILE12 3.8 14.0 1.0
CE1 S:TYR44 4.0 15.8 1.0
CA S:HIS13 4.1 12.1 1.0
OD1 S:ASP46 4.1 23.2 1.0
CD S:LYS98 4.2 18.8 1.0
CB S:HIS13 4.2 11.9 1.0
C S:HIS13 4.3 11.7 1.0
OH S:TYR44 4.4 20.4 1.0
CD2 S:HIS13 4.5 12.4 1.0
O S:TRP11 4.6 14.0 1.0
CZ S:TYR44 4.7 17.3 1.0
CE1 S:PHE95 4.7 13.6 1.0
N S:ILE12 4.7 12.2 1.0
CG S:HIS13 4.8 12.5 1.0
CG1 S:ILE12 4.8 14.7 1.0
CB S:ASP46 4.8 18.1 1.0
CD1 S:TYR44 4.9 14.3 1.0

Chlorine binding site 3 out of 4 in 9er5

Go back to Chlorine Binding Sites List in 9er5
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:16.1
occ:1.00
O T:HOH617 3.0 18.6 1.0
O T:HOH662 3.1 28.0 1.0
N T:GLY256 3.1 12.9 1.0
N T:CYS120 3.2 12.8 1.0
CG2 T:THR114 3.7 14.4 1.0
CA T:CYS120 3.7 12.9 1.0
CB T:TRP118 3.7 16.7 1.0
CA T:GLY256 3.8 14.1 1.0
N T:GLY119 4.0 12.3 1.0
C T:ASN255 4.1 13.8 1.0
C T:TRP118 4.1 15.2 1.0
C T:GLY119 4.2 12.7 1.0
CA T:ASN255 4.2 13.2 1.0
OD1 T:ASN255 4.3 16.9 1.0
CA T:GLY119 4.3 12.4 1.0
O T:GLU254 4.3 13.1 1.0
N T:PHE257 4.4 12.7 1.0
O T:CYS120 4.4 12.4 1.0
O T:TRP118 4.4 14.3 1.0
O T:HOH673 4.5 26.8 1.0
C T:CYS120 4.5 12.8 1.0
C T:GLY256 4.5 13.1 1.0
CA T:TRP118 4.6 14.2 1.0
CD1 T:TRP258 4.6 11.8 1.0
CD1 T:PHE257 4.6 13.0 1.0
CG T:TRP118 4.8 17.9 1.0
CB T:CYS120 4.8 11.4 1.0
O T:HOH663 4.8 28.1 1.0
O T:THR114 4.9 12.1 1.0

Chlorine binding site 4 out of 4 in 9er5

Go back to Chlorine Binding Sites List in 9er5
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:29.6
occ:1.00
O T:HOH664 3.0 35.2 1.0
N T:HIS13 3.1 12.4 1.0
OD2 T:ASP46 3.3 29.2 1.0
O T:HOH580 3.3 30.6 1.0
CA T:ILE12 3.4 13.7 1.0
CB T:ILE12 3.4 12.4 1.0
NZ T:LYS98 3.5 22.0 1.0
C T:ILE12 3.8 13.1 1.0
CE T:LYS98 3.8 21.5 1.0
CG2 T:ILE12 3.8 12.4 1.0
O T:HIS13 3.8 13.8 1.0
CG T:ASP46 3.9 25.3 1.0
CE1 T:TYR44 4.0 17.1 1.0
CD T:LYS98 4.0 19.7 1.0
CA T:HIS13 4.1 12.0 1.0
OD1 T:ASP46 4.2 22.4 1.0
CB T:HIS13 4.2 13.1 1.0
C T:HIS13 4.3 13.2 1.0
OH T:TYR44 4.5 19.7 1.0
CD2 T:HIS13 4.5 12.9 1.0
O T:TRP11 4.6 15.5 1.0
CE1 T:PHE95 4.7 15.4 1.0
N T:ILE12 4.7 13.1 1.0
CZ T:TYR44 4.8 18.7 1.0
CG1 T:ILE12 4.8 13.6 1.0
CG T:HIS13 4.8 14.0 1.0
CD1 T:TYR44 4.9 16.0 1.0
CB T:ASP46 5.0 19.2 1.0
O T:ILE12 5.0 12.6 1.0

Reference:

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.
Page generated: Sun Jul 13 16:34:20 2025

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