Chlorine in PDB 5e8q: Crystal Structure of Dhfr in 20% Isopropanol

All present enzymatic activity of Crystal Structure of Dhfr in 20% Isopropanol:
1.5.1.3;

The structure of Crystal Structure of Dhfr in 20% Isopropanol, PDB code: 5e8q was solved by M.J.Cuneo, P.K.Agarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.30 / 1.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	91.946, 91.946, 73.088, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 25.3

The structure of Crystal Structure of Dhfr in 20% Isopropanol also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Dhfr in 20% Isopropanol (pdb code 5e8q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dhfr in 20% Isopropanol, PDB code: 5e8q:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Dhfr in 20% Isopropanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Dhfr in 20% Isopropanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:21.3 occ:1.00 O B:HOH420 3.0 23.2 1.0 N B:GLY96 3.1 17.3 1.0 O B:HOH440 3.3 23.3 1.0 OG1 B:THR46 3.3 16.4 1.0 N B:THR46 3.4 20.3 1.0 CB B:HIS45 3.6 21.0 1.0 N B:HIS45 3.6 20.9 1.0 CA B:GLY43 3.6 18.1 1.0 C B:GLY43 3.6 14.8 1.0 CA B:GLY96 3.7 13.7 1.0 O B:HOH430 3.8 28.0 1.0 CB B:THR46 3.9 15.0 1.0 O B:GLY43 3.9 15.6 1.0 CA B:HIS45 4.0 21.3 1.0 N B:ARG44 4.0 15.8 1.0 N B:GLY43 4.1 12.8 1.0 C B:GLY95 4.1 16.4 1.0 C B:HIS45 4.1 26.3 1.0 CA B:THR46 4.2 15.7 1.0 O B:GLY95 4.3 19.3 1.0 O B:HOH414 4.4 22.6 1.0 C B:GLY96 4.5 11.9 1.0 C B:ARG44 4.5 23.5 1.0 CG B:HIS45 4.6 41.1 1.0 CD2 B:HIS45 4.8 46.6 1.0 CA B:ARG44 4.9 17.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Dhfr in 20% Isopropanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Dhfr in 20% Isopropanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:28.1 occ:1.00 N B:SER135 3.2 17.9 1.0 O B:HOH412 3.3 28.9 1.0 NH2 B:ARG159 3.3 22.0 1.0 CB B:SER135 3.8 13.5 1.0 O B:TRP133 3.9 20.4 1.0 CA B:GLU134 3.9 13.4 1.0 C B:GLU134 4.0 11.2 1.0 CA B:SER135 4.1 16.0 1.0 CZ B:ARG159 4.6 15.4 1.0 O B:SER135 4.6 18.3 1.0 CG B:GLU134 4.7 17.7 1.0 C B:TRP133 4.7 16.7 1.0 N B:GLU134 4.8 19.2 1.0 C B:SER135 4.9 19.2 1.0 CB B:GLU134 4.9 17.6 1.0 CA B:CA203 4.9 18.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Dhfr in 20% Isopropanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Dhfr in 20% Isopropanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:28.9 occ:1.00 O B:HOH352 3.0 16.6 1.0 O B:HOH373 3.1 30.6 1.0 NE B:ARG33 3.1 19.2 1.0 CA B:TRP30 3.6 12.8 1.0 CD B:ARG33 3.8 20.1 1.0 CB B:TRP30 3.8 12.0 1.0 N B:TRP30 3.8 10.6 1.0 CE3 B:TRP30 4.0 10.9 1.0 CZ B:ARG33 4.1 30.6 1.0 NH2 B:ARG33 4.2 24.3 1.0 C B:ALA29 4.2 12.4 1.0 O B:ALA29 4.3 11.8 1.0 CB B:ARG33 4.5 12.4 1.0 CD2 B:TRP30 4.7 11.0 1.0 CG B:TRP30 4.7 13.3 1.0 CE2 B:PHE153 4.7 15.4 1.0 O B:ALA26 4.8 11.9 1.0 CG B:ARG33 4.8 22.6 1.0 C B:TRP30 4.9 9.6 1.0 CB B:ALA29 4.9 16.2 1.0 CZ3 B:TRP30 5.0 14.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Dhfr in 20% Isopropanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Dhfr in 20% Isopropanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:19.7 occ:1.00 O A:HOH411 3.1 22.6 1.0 N A:GLY96 3.1 10.0 1.0 N A:THR46 3.3 12.0 1.0 N A:HIS45 3.4 14.2 1.0 CA A:GLY43 3.5 18.9 1.0 OG1 A:THR46 3.5 17.4 1.0 C A:GLY43 3.5 18.8 1.0 CB A:HIS45 3.5 19.1 1.0 O A:HOH343 3.6 30.7 1.0 CA A:HIS45 3.8 16.7 1.0 O A:GLY43 3.8 16.5 1.0 N A:ARG44 3.8 13.2 1.0 O A:HOH348 3.9 33.2 1.0 CD2 A:HIS45 3.9 20.9 1.0 CA A:GLY96 3.9 16.6 1.0 N A:GLY43 3.9 15.3 1.0 C A:HIS45 4.0 12.6 1.0 CB A:THR46 4.0 19.3 1.0 CG A:HIS45 4.0 17.3 1.0 C A:GLY95 4.1 15.7 1.0 O A:GLY95 4.2 14.0 1.0 CA A:THR46 4.3 15.9 1.0 C A:ARG44 4.3 14.9 1.0 O A:HOH445 4.4 26.6 1.0 O A:HOH407 4.6 32.5 1.0 CA A:ARG44 4.7 11.7 1.0 C A:GLY96 4.7 21.2 1.0

J.M.Borrguero, M.J.Cuneo, P.K.Agarwal. Solvent Conditions Control Enzyme Dynamics and Catalysis To Be Published.