Chlorine in PDB 5ujx: 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: 5ujx 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 (%)	20.7 / 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 5ujx). 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: 5ujx:
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:20.4 occ:1.00 O B:HOH414 3.1 22.4 1.0 N B:GLY96 3.1 15.0 1.0 O B:HOH440 3.2 20.4 1.0 N B:THR46 3.3 17.5 1.0 OG1 B:THR46 3.3 16.0 1.0 CB B:HIS45 3.6 20.5 1.0 N B:HIS45 3.6 18.9 1.0 CA B:GLY43 3.6 16.3 1.0 C B:GLY43 3.6 13.9 1.0 CA B:GLY96 3.7 12.9 1.0 O B:HOH426 3.8 26.1 1.0 CB B:THR46 3.9 12.7 1.0 CA B:HIS45 3.9 20.3 1.0 O B:GLY43 3.9 13.2 1.0 N B:ARG44 4.0 15.5 1.0 C B:HIS45 4.0 24.8 1.0 N B:GLY43 4.1 12.7 1.0 C B:GLY95 4.1 15.5 1.0 CA B:THR46 4.2 14.8 1.0 O B:GLY95 4.3 17.7 1.0 O B:HOH403 4.4 21.9 1.0 CG B:HIS45 4.5 31.3 1.0 C B:ARG44 4.5 20.0 1.0 C B:GLY96 4.6 12.6 1.0 CD2 B:HIS45 4.7 34.7 1.0 CA B:ARG44 4.9 17.3 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:24.1 occ:1.00 O B:HOH423 3.2 26.8 1.0 N B:SER135 3.2 17.3 1.0 NH2 B:ARG159 3.4 20.5 1.0 CB B:SER135 3.9 13.2 1.0 O B:TRP133 3.9 18.9 1.0 CA B:GLU134 3.9 12.9 1.0 C B:GLU134 4.1 11.3 1.0 CA B:SER135 4.1 14.0 1.0 CZ B:ARG159 4.6 16.5 1.0 O B:SER135 4.6 15.7 1.0 C B:TRP133 4.7 13.8 1.0 CG B:GLU134 4.7 15.8 1.0 N B:GLU134 4.8 17.3 1.0 CB B:GLU134 4.9 17.4 1.0 C B:SER135 4.9 15.1 1.0 CA B:CA203 5.0 16.9 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:26.1 occ:1.00 O B:HOH391 2.9 26.8 1.0 O B:HOH355 3.0 15.6 1.0 NE B:ARG33 3.1 18.9 1.0 CA B:TRP30 3.6 12.1 1.0 CD B:ARG33 3.8 18.6 1.0 N B:TRP30 3.8 10.0 1.0 CB B:TRP30 3.8 11.0 1.0 CZ B:ARG33 4.0 24.2 1.0 CE3 B:TRP30 4.0 10.3 1.0 NH2 B:ARG33 4.1 21.8 1.0 C B:ALA29 4.2 10.4 1.0 O B:ALA29 4.2 11.3 1.0 CB B:ARG33 4.5 12.0 1.0 CG B:TRP30 4.7 10.7 1.0 CD2 B:TRP30 4.7 9.8 1.0 O B:ALA26 4.8 10.2 1.0 CG B:ARG33 4.8 21.8 1.0 CE2 B:PHE153 4.8 12.4 1.0 CB B:ALA29 4.8 15.9 1.0 C B:TRP30 4.9 9.4 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 N A:GLY96 3.1 9.7 1.0 O A:HOH407 3.1 21.2 1.0 N A:THR46 3.3 11.3 1.0 N A:HIS45 3.4 12.7 1.0 CA A:GLY43 3.4 15.3 1.0 C A:GLY43 3.5 15.4 1.0 OG1 A:THR46 3.5 16.5 1.0 CB A:HIS45 3.5 18.5 1.0 O A:HOH362 3.7 27.6 1.0 CA A:HIS45 3.8 15.2 1.0 N A:ARG44 3.8 12.9 1.0 O A:HOH371 3.8 28.5 1.0 O A:GLY43 3.8 14.3 1.0 CA A:GLY96 3.9 16.5 1.0 N A:GLY43 3.9 14.5 1.0 CD2 A:HIS45 3.9 19.2 1.0 C A:HIS45 4.0 13.6 1.0 CB A:THR46 4.0 17.1 1.0 C A:GLY95 4.1 14.4 1.0 CG A:HIS45 4.1 18.4 1.0 O A:GLY95 4.1 14.0 1.0 CA A:THR46 4.3 14.8 1.0 C A:ARG44 4.3 12.4 1.0 O A:HOH450 4.4 27.5 1.0 O A:HOH397 4.6 27.0 1.0 CA A:ARG44 4.7 10.6 1.0 C A:GLY96 4.7 18.9 1.0

M.R.Duff Jr., J.M.Borreguero, M.J.Cuneo, A.Ramanathan, J.He, G.Kamath, S.C.Chennubhotla, F.Meilleur, E.E.Howell, K.W.Herwig, D.A.A.Myles, P.K.Agarwal. Modulating Enzyme Activity By Altering Protein Dynamics with Solvent. Biochemistry V. 57 4263 2018.
ISSN: ISSN 1520-4995
PubMed: 29901984
DOI: 10.1021/ACS.BIOCHEM.8B00424