Chlorine in PDB 6mth: E. Coli Dhfr Complex Modeled with Three Ligand States

All present enzymatic activity of E. Coli Dhfr Complex Modeled with Three Ligand States:
1.5.1.3;

The structure of E. Coli Dhfr Complex Modeled with Three Ligand States, PDB code: 6mth was solved by H.Cao, J.Rodrigues, J.Benach, A.Frommelt, L.Morisco, J.Koss, E.Shakhnovich, J.Skolnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.27 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.050, 51.666, 79.014, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19

The structure of E. Coli Dhfr Complex Modeled with Three Ligand States also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the E. Coli Dhfr Complex Modeled with Three Ligand States (pdb code 6mth). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the E. Coli Dhfr Complex Modeled with Three Ligand States, PDB code: 6mth:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the E. Coli Dhfr Complex Modeled with Three Ligand States


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Dhfr Complex Modeled with Three Ligand States within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.8 occ:1.00 H A:GLY96 2.3 15.3 1.0 H A:THR46 2.5 15.3 1.0 HG1 A:THR46 2.6 18.5 1.0 HB3 A:HIS45 2.7 30.5 0.5 HA3 A:GLY43 2.7 12.2 1.0 HB3 A:HIS45 2.7 30.1 0.5 O A:HOH432 3.0 22.2 1.0 N A:GLY96 3.2 12.8 1.0 H A:HIS45 3.2 18.8 1.0 N A:THR46 3.3 12.8 1.0 OG1 A:THR46 3.3 15.4 1.0 O A:HOH421 3.4 31.0 1.0 H A:GLY43 3.4 13.4 1.0 CA A:GLY43 3.4 10.2 1.0 HA3 A:GLY96 3.4 12.2 1.0 C A:GLY43 3.5 13.2 1.0 CB A:HIS45 3.5 25.4 0.5 HB A:THR46 3.6 15.7 1.0 CB A:HIS45 3.6 25.1 0.5 N A:HIS45 3.7 15.7 1.0 O A:GLY43 3.8 12.3 1.0 HB2 A:HIS45 3.8 30.5 0.5 N A:GLY43 3.8 11.2 1.0 CA A:GLY96 3.8 10.2 1.0 O A:HOH448 3.9 28.8 1.0 CB A:THR46 3.9 13.1 1.0 HB2 A:HIS45 3.9 30.1 0.5 CA A:HIS45 3.9 16.7 0.5 CA A:HIS45 3.9 16.7 0.5 N A:ARG44 4.0 13.9 1.0 C A:HIS45 4.1 16.9 1.0 C A:GLY95 4.1 11.5 1.0 O A:HOH422 4.1 27.4 1.0 O A:GLY95 4.1 12.5 1.0 CA A:THR46 4.2 12.8 1.0 H A:ARG44 4.2 16.6 1.0 O A:HOH451 4.2 28.9 1.0 HG23 A:VAL99 4.2 18.9 1.0 HA2 A:GLY43 4.2 12.2 1.0 HG21 A:VAL99 4.3 18.9 1.0 HD1 A:HIS45 4.4 41.5 0.5 C A:ARG44 4.6 15.5 1.0 HA2 A:GLY96 4.6 12.2 1.0 HA A:THR46 4.6 15.3 1.0 CG A:HIS45 4.6 27.8 0.5 HE1 A:MET16 4.7 81.8 1.0 C A:GLY96 4.7 10.6 1.0 CG2 A:VAL99 4.7 15.8 1.0 CG A:HIS45 4.7 27.6 0.5 HB A:VAL99 4.7 15.7 1.0 ND1 A:HIS45 4.9 34.6 0.5 HA A:HIS45 4.9 20.0 0.5 H A:TRP47 4.9 14.6 1.0 CA A:ARG44 4.9 13.9 1.0 O A:HOH394 4.9 29.6 1.0 H A:GLY97 5.0 16.2 1.0 H A:VAL99 5.0 13.1 1.0

Chlorine binding site 2 out of 3 in the E. Coli Dhfr Complex Modeled with Three Ligand States


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Dhfr Complex Modeled with Three Ligand States within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:27.2 occ:1.00 H A:ALA145 2.3 18.3 1.0 HB2 A:ASP144 2.6 22.8 1.0 HB1 A:ALA145 3.1 25.3 1.0 O A:HOH369 3.1 19.1 1.0 N A:ALA145 3.2 15.3 1.0 HB2 A:ALA145 3.3 25.3 1.0 CB A:ASP144 3.5 19.0 1.0 CB A:ALA145 3.6 21.1 1.0 HA A:ASP144 3.9 19.6 1.0 HB3 A:ASP144 4.0 22.8 1.0 CA A:ALA145 4.0 19.9 1.0 CA A:ASP144 4.0 16.4 1.0 C A:ASP144 4.1 16.9 1.0 HB3 A:ALA145 4.5 25.3 1.0 HA A:ALA145 4.5 23.9 1.0 CG A:ASP144 4.5 23.6 1.0 H A:GLN146 4.8 19.8 1.0 OE1 A:GLN146 4.8 25.4 1.0 OD1 A:ASP144 5.0 19.2 1.0

Chlorine binding site 3 out of 3 in the E. Coli Dhfr Complex Modeled with Three Ligand States


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Dhfr Complex Modeled with Three Ligand States within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:32.3 occ:1.00 HE A:ARG33 2.3 44.7 1.0 HA A:TRP30 2.9 14.4 1.0 HH21 A:ARG33 3.0 47.5 1.0 O A:HOH368 3.1 20.9 1.0 O A:HOH453 3.1 49.2 1.0 NE A:ARG33 3.2 37.3 1.0 HE3 A:TRP30 3.2 16.3 1.0 HB2 A:TRP30 3.3 15.0 1.0 CA A:TRP30 3.7 12.0 1.0 NH2 A:ARG33 3.7 39.6 1.0 HD3 A:ARG33 3.8 28.1 1.0 CZ A:ARG33 3.9 56.8 1.0 CB A:TRP30 4.0 12.5 1.0 N A:TRP30 4.0 12.4 1.0 CE3 A:TRP30 4.1 13.6 1.0 CD A:ARG33 4.1 23.4 1.0 HB3 A:ARG33 4.2 20.3 1.0 H A:TRP30 4.3 14.9 1.0 O A:HOH474 4.4 31.2 1.0 C A:ALA29 4.4 12.5 1.0 HB2 A:ARG33 4.4 20.3 1.0 O A:ALA29 4.4 13.5 1.0 HH22 A:ARG33 4.5 47.5 1.0 HB1 A:ALA29 4.6 18.6 1.0 O A:HOH479 4.6 44.6 1.0 HB3 A:TRP30 4.7 15.0 1.0 CB A:ARG33 4.7 16.9 1.0 HB2 A:ALA29 4.7 18.6 1.0 O A:HOH495 4.8 35.2 1.0 HD2 A:ARG33 4.8 28.1 1.0 CD2 A:TRP30 4.8 12.1 1.0 HE2 A:PHE153 4.8 17.1 1.0 CG A:TRP30 4.8 12.1 1.0 O A:ALA26 5.0 13.2 1.0 C A:TRP30 5.0 11.2 1.0 HZ3 A:TRP30 5.0 16.7 1.0

H.Cao, J.Skolnick. Time-Resolved X-Ray Crystallography Capture of A Slow Reaction Tetrahydrofolate Intermediate. Struct Dyn. V. 6 24701 2019.
ISSN: ESSN 2329-7778
PubMed: 30868089
DOI: 10.1063/1.5086436