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Chlorine in PDB 6s42: The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site

Enzymatic activity of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site

All present enzymatic activity of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site:
3.8.1.5;

Protein crystallography data

The structure of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site, PDB code: 6s42 was solved by T.Pudnikova, J.R.Mesters, I.Kuta Smatanova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.96 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 128.945, 63.950, 46.053, 90.00, 106.27, 90.00
R / Rfree (%) 14 / 15.2

Other elements in 6s42:

The structure of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site also contains other interesting chemical elements:

Iodine (I) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site (pdb code 6s42). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site, PDB code: 6s42:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6s42

Go back to Chlorine Binding Sites List in 6s42
Chlorine binding site 1 out of 3 in the The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:30.1
occ:1.00
 O A:HOH701 2.8 37.0 1.0
O A:HOH899 3.1 42.2 1.0
N A:ALA95 3.6 16.5 1.0
CD2 A:HIS31 3.6 15.8 0.5
NE2 A:HIS31 3.6 16.2 0.5
N A:SER96 3.7 14.4 1.0
O A:GLY93 3.9 23.2 1.0
CB A:ALA95 3.9 19.6 1.0
O A:HOH588 4.0 33.1 1.0
CA A:ALA95 4.1 17.6 1.0
ND1 A:HIS31 4.1 15.2 0.5
C A:ALA95 4.2 16.2 1.0
O A:SER96 4.3 15.8 1.0
CB A:SER96 4.3 16.6 1.0
O A:HOH585 4.4 20.4 1.0
CE1 A:HIS31 4.4 18.0 0.5
CA A:SER96 4.5 14.1 1.0
C A:ILE94 4.6 17.7 1.0
CA A:ILE94 4.7 16.6 1.0
C A:SER96 4.9 13.0 1.0
CE1 A:HIS31 4.9 16.9 0.5
CG A:HIS31 5.0 17.6 0.5
O A:HOH912 5.0 42.7 1.0

Chlorine binding site 2 out of 3 in 6s42

Go back to Chlorine Binding Sites List in 6s42
Chlorine binding site 2 out of 3 in the The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl411

b:34.2
occ:0.50
 O A:HOH797 2.6 19.1 1.0
C A:GLU279 3.6 12.8 1.0
N A:ALA280 3.6 12.0 1.0
O A:GLU279 3.6 13.8 1.0
CB A:GLU279 3.7 15.4 1.0
CA A:ALA280 3.8 12.7 1.0
CG A:ARG283 3.9 13.4 1.0
O A:HOH869 4.1 40.7 1.0
O A:HOH667 4.2 19.7 1.0
CA A:GLU279 4.3 13.3 1.0
CB A:ARG283 4.3 11.9 1.0
CB A:ALA280 4.4 14.3 1.0
O A:HOH714 4.8 17.8 1.0
C A:ALA280 5.0 13.7 1.0
CG A:GLU279 5.0 21.6 1.0

Chlorine binding site 3 out of 3 in 6s42

Go back to Chlorine Binding Sites List in 6s42
Chlorine binding site 3 out of 3 in the The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Double Mutant(ILE44LEU+GLN102HIS) of Haloalkane Dehalogenase Dbea From Bradyrhizobium Elkanii USDA94 with An Eliminated Halide-Binding Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl412

b:21.1
occ:1.00
 O A:HOH716 2.9 19.5 1.0
O A:HOH609 3.6 23.7 1.0
NE A:ARG133 3.7 39.4 1.0
CB A:PRO131 3.9 14.8 1.0
CA A:ARG133 4.1 17.1 1.0
NH1 A:ARG133 4.1 35.5 1.0
N A:ARG133 4.2 18.1 1.0
O A:MET132 4.2 17.8 1.0
C A:MET132 4.2 16.8 1.0
CZ A:ARG133 4.3 33.3 1.0
C A:PRO131 4.5 12.7 1.0
N A:MET132 4.5 11.7 1.0
CG2 A:THR218 4.5 15.1 1.0
N A:GLY212 4.6 16.2 1.0
CD A:ARG133 4.6 34.3 1.0
CB A:ARG133 4.7 20.4 1.0
CA A:PRO131 4.7 11.5 1.0
O A:PRO131 4.8 15.2 1.0
CA A:GLY212 5.0 20.6 1.0
CA A:MET132 5.0 12.4 1.0

Reference:

T.Prudnikova, I.Kuta Smatanova. Crystallization and Crystallographic Analysis of A Bradyrhizobium Elkanii USDA94 Haloalkane Dehalogenase Variant with An Eliminated Halide-Binding Site Crystals 2019.
ISSN: ESSN 2073-4352
DOI: 10.3390/CRYST9070375
Page generated: Sat Jul 12 19:36:28 2025

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